5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H26N2OS2 — CID 87614341

IUPAC5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=C2SC(=S)NC2=O)cc1
InChIInChI=1S/C24H26N2OS2/c1-26(16-18-7-11-20(12-8-18)19-5-3-2-4-6-19)21-13-9-17(10-14-21)15-22-23(27)25-24(28)29-22/h7-15,19H,2-6,16H2,1H3,(H,25,27,28)
InChIKeyADOVEUIGWDXTFD-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.86
Rot. Bonds5

About 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87614341) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87614341
Molecular FormulaC24H26N2OS2
Molecular Weight422.62 g/mol
Exact Mass422.15
IUPAC Name5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=C2SC(=S)NC2=O)cc1
InChIInChI=1S/C24H26N2OS2/c1-26(16-18-7-11-20(12-8-18)19-5-3-2-4-6-19)21-13-9-17(10-14-21)15-22-23(27)25-24(28)29-22/h7-15,19H,2-6,16H2,1H3,(H,25,27,28)
InChIKeyADOVEUIGWDXTFD-UHFFFAOYSA-N
XLogP5.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87614341) is 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=C2SC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ADOVEUIGWDXTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS2/c1-26(16-18-7-11-20(12-8-18)19-5-3-2-4-6-19)21-13-9-17(10-14-21)15-22-23(27)25-24(28)29-22/h7-15,19H,2-6,16H2,1H3,(H,25,27,28).
What are the key properties of 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87614341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).