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

C20H15BrN2O6S2 — CID 126355530

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

ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126355530) has the molecular formula C20H15BrN2O6S2 and a molecular weight of 523.39 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126355530
• Molecular Formula: C20H15BrN2O6S2
• Molecular Weight: 523.39 g/mol
• Exact Mass: 521.96
• IUPAC Name: ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C20H15BrN2O6S2/c1-2-28-18(24)11-29-16-7-6-13(21)8-12(16)9-17-19(25)22(20(30)31-17)14-4-3-5-15(10-14)23(26)27/h3-10H,2,11H2,1H3/b17-9-
• InChIKey: WATLDSRVWYROGD-MFOYZWKCSA-N
• XLogP: 4.70
• TPSA: 98.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126355530) is ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-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-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O.

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

The InChIKey is WATLDSRVWYROGD-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15BrN2O6S2/c1-2-28-18(24)11-29-16-7-6-13(21)8-12(16)9-17-19(25)22(20(30)31-17)14-4-3-5-15(10-14)23(26)27/h3-10H,2,11H2,1H3/b17-9-.

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

ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 523.39 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126355530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).