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

C26H20N2O6S2 — CID 6511439

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

[2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 6511439) has the molecular formula C26H20N2O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
• PubChem CID: 6511439
• Molecular Formula: C26H20N2O6S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.08
• IUPAC Name: [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
• SMILES: COc1cc(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20N2O6S2/c1-16(18-7-4-3-5-8-18)27-24(29)23(36-26(27)35)14-17-11-12-21(22(13-17)33-2)34-25(30)19-9-6-10-20(15-19)28(31)32/h3-16H,1-2H3/b23-14-
• InChIKey: IIFIPPGHMIFQTH-UCQKPKSFSA-N
• XLogP: 5.78
• TPSA: 98.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.78
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The IUPAC name of [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 6511439) is [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

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

The canonical SMILES for [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is COc1cc(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is IIFIPPGHMIFQTH-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H20N2O6S2/c1-16(18-7-4-3-5-8-18)27-24(29)23(36-26(27)35)14-17-11-12-21(22(13-17)33-2)34-25(30)19-9-6-10-20(15-19)28(31)32/h3-16H,1-2H3/b23-14-.

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

[2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 520.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 6511439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).