2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid

C12H9N3O4S2 — CID 66379524

IUPAC2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1cccc(S(=O)(=O)NCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C12H9N3O4S2/c13-5-8-2-1-3-9(4-8)21(18,19)14-6-11-15-10(7-20-11)12(16)17/h1-4,7,14H,6H2,(H,16,17)
InChIKeyBKJUGVKCDAZMLX-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.19
Rot. Bonds5

About 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379524) has the molecular formula C12H9N3O4S2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379524
Molecular FormulaC12H9N3O4S2
Molecular Weight323.36 g/mol
Exact Mass323.00
IUPAC Name2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1cccc(S(=O)(=O)NCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C12H9N3O4S2/c13-5-8-2-1-3-9(4-8)21(18,19)14-6-11-15-10(7-20-11)12(16)17/h1-4,7,14H,6H2,(H,16,17)
InChIKeyBKJUGVKCDAZMLX-UHFFFAOYSA-N
XLogP1.19
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3-methoxyphenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81264880
2-[[(2-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379328
2-[(pyridin-3-ylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379320
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380263
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
2-[2-(benzenesulfonamido)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374307
2-[[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 146128106
3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
2-[[(2-chloro-4-fluorophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379522
3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3292896
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379524) is 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid is N#Cc1cccc(S(=O)(=O)NCc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BKJUGVKCDAZMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S2/c13-5-8-2-1-3-9(4-8)21(18,19)14-6-11-15-10(7-20-11)12(16)17/h1-4,7,14H,6H2,(H,16,17).
What are the key properties of 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).