Name: Name:2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
Brand: Angene
SKU: AG019P3Q
Rating: 90 (10 reviews)

2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

CAS No.:

850020-92-7

Catalog Number:

AG019P3Q

Molecular Formula:

C16H12N2O3S

Molecular Weight:

312.3431

Catalog Number:

AG019P3Q

Chemical Name:

2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

CAS Number:

850020-92-7

Molecular Formula:

C16H12N2O3S

Molecular Weight:

312.3431

MDL Number:

MFCD06384987

IUPAC Name:

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoic acid

InChI:

InChI=1S/C16H12N2O3S/c17-9-11-4-3-5-12(8-11)18-15(19)10-22-14-7-2-1-6-13(14)16(20)21/h1-8H,10H2,(H,18,19)(H,20,21)

InChI Key:

VJDITWKEMWCZTC-UHFFFAOYSA-N

SMILES:

N#Cc1cccc(c1)NC(=O)CSc1ccccc1C(=O)O

Complexity:

460

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

312.057g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

312.343g/mol

Monoisotopic Mass:

312.057g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

116A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6