4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid

C24H20N2O3S — CID 157280577

About 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid

4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 157280577) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 157280577
• Molecular Formula: C24H20N2O3S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.12
• IUPAC Name: 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
• SMILES: Cc1cc(C(=O)Cc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C24H20N2O3S/c1-16-11-21(22(27)12-17-7-9-19(10-8-17)24(28)29)26(13-16)14-20-15-30-23(25-20)18-5-3-2-4-6-18/h2-11,13,15H,12,14H2,1H3,(H,28,29)
• InChIKey: AZPQUIFTPKBTIL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid (CID 157280577) is 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid is Cc1cc(C(=O)Cc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccccc3)n2)c1.

What is the InChIKey of 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?

The InChIKey is AZPQUIFTPKBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-16-11-21(22(27)12-17-7-9-19(10-8-17)24(28)29)26(13-16)14-20-15-30-23(25-20)18-5-3-2-4-6-18/h2-11,13,15H,12,14H2,1H3,(H,28,29).

What are the key properties of 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?

4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 157280577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).