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

C24H16INO4S2 — CID 46495830

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

[3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 46495830) has the molecular formula C24H16INO4S2 and a molecular weight of 573.43 g/mol. Its IUPAC name is [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

• Compound Name: [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate
• PubChem CID: 46495830
• Molecular Formula: C24H16INO4S2
• Molecular Weight: 573.43 g/mol
• Exact Mass: 572.96
• IUPAC Name: [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cccc(OC(=O)c4ccccc4I)c3)SC2=S)cc1
• InChI: InChI=1S/C24H16INO4S2/c1-29-17-11-9-16(10-12-17)26-22(27)21(32-24(26)31)14-15-5-4-6-18(13-15)30-23(28)19-7-2-3-8-20(19)25/h2-14H,1H3/b21-14-
• InChIKey: KYIGOESTFPXIHG-STZFKDTASA-N
• XLogP: 5.92
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.43
LogP ≤ 5	5.92
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': 'iodine', '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-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate?

The IUPAC name of [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate (CID 46495830) is [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate.

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

The canonical SMILES for [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate is COc1ccc(N2C(=O)/C(=C/c3cccc(OC(=O)c4ccccc4I)c3)SC2=S)cc1.

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

The InChIKey is KYIGOESTFPXIHG-STZFKDTASA-N. The full InChI is InChI=1S/C24H16INO4S2/c1-29-17-11-9-16(10-12-17)26-22(27)21(32-24(26)31)14-15-5-4-6-18(13-15)30-23(28)19-7-2-3-8-20(19)25/h2-14H,1H3/b21-14-.

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

[3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 573.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 46495830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).