2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid

C17H13N3O5S2 — CID 4806

💊View drug profile → phthalylsulfathiazole
IUPAC2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
InChIKeyPBMSWVPMRUJMPE-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.89
Rot. Bonds6

About 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid

2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid (PubChem CID 4806) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
PubChem CID4806
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
InChIKeyPBMSWVPMRUJMPE-UHFFFAOYSA-N
XLogP2.89
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-methylsulfonyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 4852017
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 1292054
2-fluoro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 1034713
3,4-dimethyl-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)benzamide
CID 1164270
2-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1H-quinoline-4-carboxamide
CID 2511656
2-(2-methylpropyl)-1-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3H-2-benzazepine-4-carboxamide
CID 137648323
3-Fluoro-N-[4-(thiazol-2-ylsulfamoyl)-phenyl]-benzamide
CID 1049819
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 979008
4-fluoro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 1005195
Phthalylsulfathiazole, sodium salt
CID 23693349
3-Isobutyrylamino-N-[4-(thiazol-2-ylsulfamoyl)-phenyl]-benzamide
CID 2187328
Methyl 4-[[4-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]carbamoyl]benzoate
CID 60141872

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid (CID 4806) is 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is PBMSWVPMRUJMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid?
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 4806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).