methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C22H14N2O6S2 — CID 50872206

About methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 50872206) has the molecular formula C22H14N2O6S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 50872206
• Molecular Formula: C22H14N2O6S2
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.03
• IUPAC Name: methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1
• InChI: InChI=1S/C22H14N2O6S2/c1-29-21(26)14-4-2-13(3-5-14)18-11-10-17(30-18)12-19-20(25)23(22(31)32-19)15-6-8-16(9-7-15)24(27)28/h2-12H,1H3/b19-12+
• InChIKey: DXVBZQZLVLUULN-XDHOZWIPSA-N
• XLogP: 5.05
• TPSA: 102.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.05
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 methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 50872206) is methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1.

What is the InChIKey of methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is DXVBZQZLVLUULN-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H14N2O6S2/c1-29-21(26)14-4-2-13(3-5-14)18-11-10-17(30-18)12-19-20(25)23(22(31)32-19)15-6-8-16(9-7-15)24(27)28/h2-12H,1H3/b19-12+.

What are the key properties of methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 466.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50872206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).