3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C22H15ClN2O4S — CID 3398817

About 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 3398817) has the molecular formula C22H15ClN2O4S and a molecular weight of 438.89 g/mol. Its IUPAC name is 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 3398817
• Molecular Formula: C22H15ClN2O4S
• Molecular Weight: 438.89 g/mol
• Exact Mass: 438.04
• IUPAC Name: 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-n2cccc2C=C2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1
• InChI: InChI=1S/C22H15ClN2O4S/c23-16-8-6-14(7-9-16)13-25-20(26)19(30-22(25)29)12-18-5-2-10-24(18)17-4-1-3-15(11-17)21(27)28/h1-12H,13H2,(H,27,28)
• InChIKey: BQXPGZNWMXFWKU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 3398817) is 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2C=C2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1.

What is the InChIKey of 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is BQXPGZNWMXFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4S/c23-16-8-6-14(7-9-16)13-25-20(26)19(30-22(25)29)12-18-5-2-10-24(18)17-4-1-3-15(11-17)21(27)28/h1-12H,13H2,(H,27,28).

What are the key properties of 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 438.89 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3398817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).