3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid

C13H12N2O4S2 — CID 76907155

IUPAC3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCc1csc(NS(=O)(=O)c2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C13H12N2O4S2/c1-9-8-20-13(14-9)15-21(18,19)11-4-2-3-10(7-11)5-6-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyLSSRPTOBNKDRBQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.35
Rot. Bonds5

About 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907155) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76907155
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCc1csc(NS(=O)(=O)c2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C13H12N2O4S2/c1-9-8-20-13(14-9)15-21(18,19)11-4-2-3-10(7-11)5-6-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyLSSRPTOBNKDRBQ-UHFFFAOYSA-N
XLogP2.35
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-(1-hydroxypropyl)-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 60874194
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
N-[4-[[3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 47784079
4-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 43135540
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
(E)-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 155125581
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907244

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76907155) is 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid is Cc1csc(NS(=O)(=O)c2cccc(C=CC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is LSSRPTOBNKDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c1-9-8-20-13(14-9)15-21(18,19)11-4-2-3-10(7-11)5-6-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).