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Neticonazole

CAT: 0926-FFA72668-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-FFA72668-02Size:500 mg
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CAS Number
130726-68-0
MDL Number
MFCD00868954
Smiles
CCCCCOC1=CC=CC=C1C (=CSC) N2C=CN=C2
Molecular Formula
C17H22N2OS
Molecular Weight
302.4 g/mol
Controlled
No

Chemical Information

Neticonazole

Neticonazole is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal drug. It is a member of benzenes, a member of imidazoles, an aromatic ether, an enamine, a methyl sulfide, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a neticonazole(1+).

CAS Number130726-68-0
PubChem CID5282433
IUPAC Name1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
Molecular FormulaC17H22N2OS
Molecular Weight302.4
XLogP4.1
Topological Polar Surface Area52.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity322
SMILES
CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2
InChI
InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
InChIKey
VWOIKFDZQQLJBJ-DTQAZKPQSA-N
Chemical Structure
2D Structure
2D structure of Neticonazole
CAS: 130726-68-0
CID: 5282433
Formula: C17H22N2OS
MW: 302.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass302.14528450
Monoisotopic Mass302.14528450
Topological Polar Surface Area52.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity322
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA1678-100Neticonazole
C8715-5.1Neticonazole hydrochloride
AR-N08471-01Neticonazole HCl
HY-128365-01Neticonazole (hydrochloride)

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