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

C23H18N2O4S3 — CID 155279879

IUPAC4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2cccs2)c1
InChIInChI=1S/C23H18N2O4S3/c26-23(27)16-6-7-17(14-3-4-14)22(13-16)32(28,29)25-19-12-15(20-9-10-24-31-20)5-8-18(19)21-2-1-11-30-21/h1-2,5-14,25H,3-4H2,(H,26,27)
InChIKeyNHXBHDHPVDXEJG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.91
Rot. Bonds7

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

4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid (PubChem CID 155279879) has the molecular formula C23H18N2O4S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid
PubChem CID155279879
Molecular FormulaC23H18N2O4S3
Molecular Weight482.61 g/mol
Exact Mass482.04
IUPAC Name4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2cccs2)c1
InChIInChI=1S/C23H18N2O4S3/c26-23(27)16-6-7-17(14-3-4-14)22(13-16)32(28,29)25-19-12-15(20-9-10-24-31-20)5-8-18(19)21-2-1-11-30-21/h1-2,5-14,25H,3-4H2,(H,26,27)
InChIKeyNHXBHDHPVDXEJG-UHFFFAOYSA-N
XLogP5.91
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid (CID 155279879) is 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2cccs2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid?
The InChIKey is NHXBHDHPVDXEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S3/c26-23(27)16-6-7-17(14-3-4-14)22(13-16)32(28,29)25-19-12-15(20-9-10-24-31-20)5-8-18(19)21-2-1-11-30-21/h1-2,5-14,25H,3-4H2,(H,26,27).
What are the key properties of 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid has a molecular weight of 482.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155279879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).