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

C16H10ClNO5S — CID 2272684

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

2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2272684) has the molecular formula C16H10ClNO5S and a molecular weight of 363.78 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-(3-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 2272684
• Molecular Formula: C16H10ClNO5S
• Molecular Weight: 363.78 g/mol
• Exact Mass: 363.00
• IUPAC Name: 2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O
• InChI: InChI=1S/C16H10ClNO5S/c1-18-14(19)13(24-16(18)22)7-9-3-5-12(23-9)8-2-4-10(15(20)21)11(17)6-8/h2-7H,1H3,(H,20,21)/b13-7+
• InChIKey: VRIIVWCUJUQDMV-NTUHNPAUSA-N
• XLogP: 3.96
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.78
LogP ≤ 5	3.96
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 2-chloro-4-[5-[(E)-(3-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 2272684) is 2-chloro-4-[5-[(E)-(3-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-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-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O.

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

The InChIKey is VRIIVWCUJUQDMV-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H10ClNO5S/c1-18-14(19)13(24-16(18)22)7-9-3-5-12(23-9)8-2-4-10(15(20)21)11(17)6-8/h2-7H,1H3,(H,20,21)/b13-7+.

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

2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 363.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2272684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).