4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C29H19N3O6S — CID 4710033

About 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 4710033) has the molecular formula C29H19N3O6S and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 4710033
• Molecular Formula: C29H19N3O6S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.10
• IUPAC Name: 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H19N3O6S/c30-16-23(26(33)31-17-22-7-4-14-37-22)28-32(20-5-2-1-3-6-20)27(34)25(39-28)15-21-12-13-24(38-21)18-8-10-19(11-9-18)29(35)36/h1-15H,17H2,(H,31,33)(H,35,36)
• InChIKey: SCDKZURJKDKJJR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 138.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 4710033) is 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is SCDKZURJKDKJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O6S/c30-16-23(26(33)31-17-22-7-4-14-37-22)28-32(20-5-2-1-3-6-20)27(34)25(39-28)15-21-12-13-24(38-21)18-8-10-19(11-9-18)29(35)36/h1-15H,17H2,(H,31,33)(H,35,36).

What are the key properties of 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 537.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4710033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).