5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H15ClN2O3S2 — CID 4158038

IUPAC5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H15ClN2O3S2/c17-12-7-6-10(8-13(12)19(21)22)9-14-15(20)18(16(23)24-14)11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyASHBIFQUADCNJW-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.78
Rot. Bonds3

About 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4158038) has the molecular formula C16H15ClN2O3S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4158038
Molecular FormulaC16H15ClN2O3S2
Molecular Weight382.89 g/mol
Exact Mass382.02
IUPAC Name5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H15ClN2O3S2/c17-12-7-6-10(8-13(12)19(21)22)9-14-15(20)18(16(23)24-14)11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyASHBIFQUADCNJW-UHFFFAOYSA-N
XLogP4.78
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275129
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870401
4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate
CID 2176834
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
(5E)-3-cyclohexyl-5-[[4-(4-fluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453201
3-cyclopentyl-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3256788
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338954

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4158038) is 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1C1CCCCC1.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ASHBIFQUADCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S2/c17-12-7-6-10(8-13(12)19(21)22)9-14-15(20)18(16(23)24-14)11-4-2-1-3-5-11/h6-9,11H,1-5H2.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 382.89 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4158038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).