4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate

C18H19N2O4S2- — CID 2176834

About 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate

4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate (PubChem CID 2176834) has the molecular formula C18H19N2O4S2- and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate.

Molecular Properties

• Compound Name: 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate
• PubChem CID: 2176834
• Molecular Formula: C18H19N2O4S2-
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.08
• IUPAC Name: 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate
• SMILES: O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1CCC1CCCCC1
• InChI: InChI=1S/C18H20N2O4S2/c21-15-7-6-13(10-14(15)20(23)24)11-16-17(22)19(18(25)26-16)9-8-12-4-2-1-3-5-12/h6-7,10-12,21H,1-5,8-9H2/p-1/b16-11+
• InChIKey: URFFRLHZKVDCGO-LFIBNONCSA-M
• XLogP: 3.84
• TPSA: 86.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	3.84
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': '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 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate?

The IUPAC name of 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate (CID 2176834) is 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate.

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

The canonical SMILES for 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate is O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1CCC1CCCCC1.

What is the InChIKey of 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate?

The InChIKey is URFFRLHZKVDCGO-LFIBNONCSA-M. The full InChI is InChI=1S/C18H20N2O4S2/c21-15-7-6-13(10-14(15)20(23)24)11-16-17(22)19(18(25)26-16)9-8-12-4-2-1-3-5-12/h6-7,10-12,21H,1-5,8-9H2/p-1/b16-11+.

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

4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate has a molecular weight of 391.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 2176834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).