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KH 7

CAT: 0607-B7510-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7510-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
soluble adenylyl cyclase (sAC) inhibitor
CAS Number
330676-02-3
Product Name Alternative
(S,Z)-2-((1H-benzo[d]imidazol-2-yl)thio)-N'-((3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl)propanehydrazide
Field of Research
Others Adenylate cyclase
Purity
0.98
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
BrC1=C/C(C(C=C1)=O)=C/NNC([C@H](C)SC2=NC3=CC=CC=C3N2)=O
Molecular Formula
C17H15BrN4O2S
Molecular Weight
419.3
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CAS Number330676-02-3
PubChem CID5031329
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.3
XLogP4
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity495
SMILES
CC(C(=O)NN=CC1=C(C=CC(=C1)Br)O)SC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)
InChIKey
WILMXUAKQKGGCC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CAS: 330676-02-3
CID: 5031329
Formula: C17H15BrN4O2S
MW: 419.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.3
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass418.00991
Monoisotopic Mass418.00991
Topological Polar Surface Area116 Ų
Heavy Atom Count25
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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