MIM1

CAT: 0926-JVA10200-01Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-JVA10200-01Size:50 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

509102-00-5

MDL Number

MFCD25563256

Smiles

CC1=CSC (=NC2CCCCC2) N1/N=C/C3=C (C (=C (C=C3) O) O) O

Molecular Formula

C17H21N3O3S

Molecular Weight

347.43 g/mol

Controlled

Chemical Information

4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol

CAS Number	509102-00-5
PubChem CID	135691163
IUPAC Name	4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
Molecular Formula	C17H21N3O3S
Molecular Weight	347.4
XLogP	3.3
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	531

SMILES

CC1=CSC(=NC2CCCCC2)N1/N=C/C3=C(C(=C(C=C3)O)O)O

InChI

InChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3/b18-9+,19-17?

InChIKey

RGGFUBMUOVFZEF-CQPAABLISA-N

Chemical Structure

2D Structure

CAS: 509102-00-5

CID: 135691163

Formula: C17H21N3O3S

MW: 347.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	347.4
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	347.13036271
Monoisotopic Mass	347.13036271
Topological Polar Surface Area	114 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	531
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes