ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H18BrNO4S2 — CID 126345913

About ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126345913) has the molecular formula C21H18BrNO4S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126345913
• Molecular Formula: C21H18BrNO4S2
• Molecular Weight: 492.42 g/mol
• Exact Mass: 490.99
• IUPAC Name: ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc(C)cc2)C1=O
• InChI: InChI=1S/C21H18BrNO4S2/c1-3-26-19(24)12-27-17-9-6-15(22)10-14(17)11-18-20(25)23(21(28)29-18)16-7-4-13(2)5-8-16/h4-11H,3,12H2,1-2H3/b18-11-
• InChIKey: YGJHDCXHLNLQGE-WQRHYEAKSA-N
• XLogP: 5.11
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	5.11
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126345913) is ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc(C)cc2)C1=O.

What is the InChIKey of ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is YGJHDCXHLNLQGE-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18BrNO4S2/c1-3-26-19(24)12-27-17-9-6-15(22)10-14(17)11-18-20(25)23(21(28)29-18)16-7-4-13(2)5-8-16/h4-11H,3,12H2,1-2H3/b18-11-.

What are the key properties of ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 492.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126345913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).