4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid

C24H18N2O3S2 — CID 158014529

About 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid

4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid (PubChem CID 158014529) has the molecular formula C24H18N2O3S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid
• PubChem CID: 158014529
• Molecular Formula: C24H18N2O3S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.08
• IUPAC Name: 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid
• SMILES: Cc1ccc(CN2C(=O)/C(=C/c3cc(-c4ccc(C(=O)O)cc4)ccn3)SC2=S)cc1
• InChI: InChI=1S/C24H18N2O3S2/c1-15-2-4-16(5-3-15)14-26-22(27)21(31-24(26)30)13-20-12-19(10-11-25-20)17-6-8-18(9-7-17)23(28)29/h2-13H,14H2,1H3,(H,28,29)/b21-13-
• InChIKey: HDEHPRMWDRUFKT-BKUYFWCQSA-N
• XLogP: 5.16
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid?

The IUPAC name of 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid (CID 158014529) is 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid.

What is the SMILES notation for 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid?

The canonical SMILES for 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid is Cc1ccc(CN2C(=O)/C(=C/c3cc(-c4ccc(C(=O)O)cc4)ccn3)SC2=S)cc1.

What is the InChIKey of 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid?

The InChIKey is HDEHPRMWDRUFKT-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H18N2O3S2/c1-15-2-4-16(5-3-15)14-26-22(27)21(31-24(26)30)13-20-12-19(10-11-25-20)17-6-8-18(9-7-17)23(28)29/h2-13H,14H2,1H3,(H,28,29)/b21-13-.

What are the key properties of 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid?

4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 158014529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).