[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate

C24H22N2O6S2 — CID 2892294

About [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate

[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate (PubChem CID 2892294) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate
• PubChem CID: 2892294
• Molecular Formula: C24H22N2O6S2
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.09
• IUPAC Name: [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate
• SMILES: COc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H22N2O6S2/c1-31-20-12-15(13-21-22(27)25(24(33)34-21)17-7-3-2-4-8-17)10-11-19(20)32-23(28)16-6-5-9-18(14-16)26(29)30/h5-6,9-14,17H,2-4,7-8H2,1H3
• InChIKey: DTLVMXSHIMBQML-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 98.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.36
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 [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate?

The IUPAC name of [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate (CID 2892294) is [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate.

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

The canonical SMILES for [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate is COc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate?

The InChIKey is DTLVMXSHIMBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-31-20-12-15(13-21-22(27)25(24(33)34-21)17-7-3-2-4-8-17)10-11-19(20)32-23(28)16-6-5-9-18(14-16)26(29)30/h5-6,9-14,17H,2-4,7-8H2,1H3.

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

[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate has a molecular weight of 498.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 2892294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).