4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid

C24H17N3O9S2 — CID 91164762

About 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid

4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid (PubChem CID 91164762) has the molecular formula C24H17N3O9S2 and a molecular weight of 555.55 g/mol. Its IUPAC name is 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid
• PubChem CID: 91164762
• Molecular Formula: C24H17N3O9S2
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.04
• IUPAC Name: 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid
• SMILES: O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c(C(=O)NCCSc4cc(C(=O)O)nc(C(=O)O)c4)c3)o2)S1
• InChI: InChI=1S/C24H17N3O9S2/c28-17-3-1-11(18-4-2-12(36-18)8-19-21(30)27-24(35)38-19)7-14(17)20(29)25-5-6-37-13-9-15(22(31)32)26-16(10-13)23(33)34/h1-4,7-10,28H,5-6H2,(H,25,29)(H,31,32)(H,33,34)(H,27,30,35)
• InChIKey: AZLNVWRJGLJYQB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 196.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?

The IUPAC name of 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid (CID 91164762) is 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid.

What is the SMILES notation for 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?

The canonical SMILES for 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid is O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c(C(=O)NCCSc4cc(C(=O)O)nc(C(=O)O)c4)c3)o2)S1.

What is the InChIKey of 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?

The InChIKey is AZLNVWRJGLJYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O9S2/c28-17-3-1-11(18-4-2-12(36-18)8-19-21(30)27-24(35)38-19)7-14(17)20(29)25-5-6-37-13-9-15(22(31)32)26-16(10-13)23(33)34/h1-4,7-10,28H,5-6H2,(H,25,29)(H,31,32)(H,33,34)(H,27,30,35).

What are the key properties of 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?

4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 555.55 g/mol, XLogP of 3.29, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 91164762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).