3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid

C18H16N2O4S2 — CID 25335438

IUPAC3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(C)c(-c2csc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C18H16N2O4S2/c1-11-6-7-12(2)15(8-11)16-10-25-18(19-16)20-26(23,24)14-5-3-4-13(9-14)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyQJXYTWSTHZBGTE-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.93
Rot. Bonds5

About 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid (PubChem CID 25335438) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
PubChem CID25335438
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(C)c(-c2csc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C18H16N2O4S2/c1-11-6-7-12(2)15(8-11)16-10-25-18(19-16)20-26(23,24)14-5-3-4-13(9-14)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyQJXYTWSTHZBGTE-UHFFFAOYSA-N
XLogP3.93
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide
CID 7510361
3-(benzenesulfonamido)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 121041538
3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 2870199
3-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
CID 8841398
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
1-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenylurea
CID 4182966
N-[4-[2-[(3-acetylphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 8504634
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 735052
[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-phenylmethanone
CID 63524212
5-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 695891
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-propan-2-ylsulfonylbenzamide
CID 18587131
3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide;ethane
CID 90842938

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid (CID 25335438) is 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid is Cc1ccc(C)c(-c2csc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?
The InChIKey is QJXYTWSTHZBGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-11-6-7-12(2)15(8-11)16-10-25-18(19-16)20-26(23,24)14-5-3-4-13(9-14)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?
3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25335438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).