3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C23H17ClN2O4S3 — CID 155279882

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C23H17ClN2O4S3/c24-22-8-7-20(31-22)17-6-3-14(19-9-10-25-32-19)11-18(17)26-33(29,30)21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28)
InChIKeyAQTJZMQEUBQJOR-UHFFFAOYSA-N
MW517.05 g/mol
LogP6.57
Rot. Bonds7

About 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155279882) has the molecular formula C23H17ClN2O4S3 and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155279882
Molecular FormulaC23H17ClN2O4S3
Molecular Weight517.05 g/mol
Exact Mass516.00
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C23H17ClN2O4S3/c24-22-8-7-20(31-22)17-6-3-14(19-9-10-25-32-19)11-18(17)26-33(29,30)21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28)
InChIKeyAQTJZMQEUBQJOR-UHFFFAOYSA-N
XLogP6.57
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155279882) is 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is AQTJZMQEUBQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S3/c24-22-8-7-20(31-22)17-6-3-14(19-9-10-25-32-19)11-18(17)26-33(29,30)21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 517.05 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).