3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C16H12N2O4S — CID 6023947

About 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6023947) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6023947
• Molecular Formula: C16H12N2O4S
• Molecular Weight: 328.35 g/mol
• Exact Mass: 328.05
• IUPAC Name: 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=O)/C(=C\c2ccco2)S/C1=N/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C16H12N2O4S/c1-18-14(19)13(9-12-6-3-7-22-12)23-16(18)17-11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)/b13-9+,17-16+
• InChIKey: KACKSKKMNBHRSR-YDNXFKBOSA-N
• XLogP: 3.21
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.35
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6023947) is 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C\c2ccco2)S/C1=N/c1cccc(C(=O)O)c1.

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

The InChIKey is KACKSKKMNBHRSR-YDNXFKBOSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-18-14(19)13(9-12-6-3-7-22-12)23-16(18)17-11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)/b13-9+,17-16+.

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

3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).