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

C24H16INO4S2 — CID 2865730

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

[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate (PubChem CID 2865730) has the molecular formula C24H16INO4S2 and a molecular weight of 573.43 g/mol. Its IUPAC name is [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
• PubChem CID: 2865730
• Molecular Formula: C24H16INO4S2
• Molecular Weight: 573.43 g/mol
• Exact Mass: 572.96
• IUPAC Name: [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
• SMILES: COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1I
• InChI: InChI=1S/C24H16INO4S2/c1-29-20-13-15(11-12-19(20)30-23(28)17-9-5-6-10-18(17)25)14-21-22(27)26(24(31)32-21)16-7-3-2-4-8-16/h2-14H,1H3
• InChIKey: CQBYKVNRZRRILZ-UHFFFAOYSA-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 [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate?

The IUPAC name of [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate (CID 2865730) is [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate.

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

The canonical SMILES for [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate is COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1I.

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

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

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

[2-methoxy-4-[(4-oxo-3-phenyl-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 [2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 2865730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).