4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid

C27H28N2O6S2 — CID 58541301

IUPAC4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid
SMILESCc1ccc(CC(=O)Cc2nc(CNS(=O)(=O)c3ccc(C(=O)O)cc3)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C27H28N2O6S2/c1-17-6-7-20(24(12-17)26(31)18-4-2-3-5-18)13-22(30)14-25-29-21(16-36-25)15-28-37(34,35)23-10-8-19(9-11-23)27(32)33/h6-12,16,18,28H,2-5,13-15H2,1H3,(H,32,33)
InChIKeyCCOXVXXZAKVDOX-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.36
Rot. Bonds11

About 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid

4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid (PubChem CID 58541301) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid
PubChem CID58541301
Molecular FormulaC27H28N2O6S2
Molecular Weight540.66 g/mol
Exact Mass540.14
IUPAC Name4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid
SMILESCc1ccc(CC(=O)Cc2nc(CNS(=O)(=O)c3ccc(C(=O)O)cc3)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C27H28N2O6S2/c1-17-6-7-20(24(12-17)26(31)18-4-2-3-5-18)13-22(30)14-25-29-21(16-36-25)15-28-37(34,35)23-10-8-19(9-11-23)27(32)33/h6-12,16,18,28H,2-5,13-15H2,1H3,(H,32,33)
InChIKeyCCOXVXXZAKVDOX-UHFFFAOYSA-N
XLogP4.36
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid (CID 58541301) is 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid is Cc1ccc(CC(=O)Cc2nc(CNS(=O)(=O)c3ccc(C(=O)O)cc3)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid?
The InChIKey is CCOXVXXZAKVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-17-6-7-20(24(12-17)26(31)18-4-2-3-5-18)13-22(30)14-25-29-21(16-36-25)15-28-37(34,35)23-10-8-19(9-11-23)27(32)33/h6-12,16,18,28H,2-5,13-15H2,1H3,(H,32,33).
What are the key properties of 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid?
4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 58541301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).