[3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate

C24H16FNO4S2 — CID 2191167

About [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate

[3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 2191167) has the molecular formula C24H16FNO4S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate
• PubChem CID: 2191167
• Molecular Formula: C24H16FNO4S2
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.05
• IUPAC Name: [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate
• SMILES: COc1ccccc1N1C(=O)/C(=C/c2cccc(OC(=O)c3ccccc3F)c2)SC1=S
• InChI: InChI=1S/C24H16FNO4S2/c1-29-20-12-5-4-11-19(20)26-22(27)21(32-24(26)31)14-15-7-6-8-16(13-15)30-23(28)17-9-2-3-10-18(17)25/h2-14H,1H3/b21-14-
• InChIKey: PATOKGHAIUMDKW-STZFKDTASA-N
• XLogP: 5.46
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate?

The IUPAC name of [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate (CID 2191167) is [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate.

What is the SMILES notation for [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate?

The canonical SMILES for [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate is COc1ccccc1N1C(=O)/C(=C/c2cccc(OC(=O)c3ccccc3F)c2)SC1=S.

What is the InChIKey of [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate?

The InChIKey is PATOKGHAIUMDKW-STZFKDTASA-N. The full InChI is InChI=1S/C24H16FNO4S2/c1-29-20-12-5-4-11-19(20)26-22(27)21(32-24(26)31)14-15-7-6-8-16(13-15)30-23(28)17-9-2-3-10-18(17)25/h2-14H,1H3/b21-14-.

What are the key properties of [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate?

[3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 465.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 2191167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).