2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C22H14ClNO8S — CID 6077753

About 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6077753) has the molecular formula C22H14ClNO8S and a molecular weight of 487.87 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 6077753
• Molecular Formula: C22H14ClNO8S
• Molecular Weight: 487.87 g/mol
• Exact Mass: 487.01
• IUPAC Name: 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)o1
• InChI: InChI=1S/C22H14ClNO8S/c1-30-21(28)17-7-4-13(32-17)10-24-19(25)18(33-22(24)29)9-12-3-6-16(31-12)11-2-5-14(20(26)27)15(23)8-11/h2-9H,10H2,1H3,(H,26,27)/b18-9+
• InChIKey: PGQFTCMVZWKUIT-GIJQJNRQSA-N
• XLogP: 4.91
• TPSA: 127.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.87
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 6077753) is 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)o1.

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

The InChIKey is PGQFTCMVZWKUIT-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H14ClNO8S/c1-30-21(28)17-7-4-13(32-17)10-24-19(25)18(33-22(24)29)9-12-3-6-16(31-12)11-2-5-14(20(26)27)15(23)8-11/h2-9H,10H2,1H3,(H,26,27)/b18-9+.

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

2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 487.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6077753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).