4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

C25H21NO5S2 — CID 146001011

About 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 146001011) has the molecular formula C25H21NO5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 146001011
• Molecular Formula: C25H21NO5S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.09
• IUPAC Name: 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
• SMILES: CCc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(O)c4)o3)SC2=S)cc1
• InChI: InChI=1S/C25H21NO5S2/c1-2-15-3-5-16(6-4-15)11-12-26-23(28)22(33-25(26)32)14-18-8-10-21(31-18)17-7-9-19(24(29)30)20(27)13-17/h3-10,13-14,27H,2,11-12H2,1H3,(H,29,30)/b22-14-
• InChIKey: SVYIIAVXHMJQHE-HMAPJEAMSA-N
• XLogP: 5.36
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (CID 146001011) is 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is CCc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(O)c4)o3)SC2=S)cc1.

What is the InChIKey of 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The InChIKey is SVYIIAVXHMJQHE-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H21NO5S2/c1-2-15-3-5-16(6-4-15)11-12-26-23(28)22(33-25(26)32)14-18-8-10-21(31-18)17-7-9-19(24(29)30)20(27)13-17/h3-10,13-14,27H,2,11-12H2,1H3,(H,29,30)/b22-14-.

What are the key properties of 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-[2-(4-ethylphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 146001011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).