4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C31H33FN2O2S — CID 3983912

IUPAC4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C31H33FN2O2S/c1-35-29-17-8-22(20-30(29)36-2)18-19-34-28(21-37-31(34)33-27-15-13-26(32)14-16-27)25-11-9-24(10-12-25)23-6-4-3-5-7-23/h8-17,20-21,23H,3-7,18-19H2,1-2H3/b33-31-
InChIKeyUSKUBMATPWFVSH-FPODKLOTSA-N
MW516.68 g/mol
LogP7.90
Rot. Bonds8

About 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine

4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 3983912) has the molecular formula C31H33FN2O2S and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID3983912
Molecular FormulaC31H33FN2O2S
Molecular Weight516.68 g/mol
Exact Mass516.22
IUPAC Name4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C31H33FN2O2S/c1-35-29-17-8-22(20-30(29)36-2)18-19-34-28(21-37-31(34)33-27-15-13-26(32)14-16-27)25-11-9-24(10-12-25)23-6-4-3-5-7-23/h8-17,20-21,23H,3-7,18-19H2,1-2H3/b33-31-
InChIKeyUSKUBMATPWFVSH-FPODKLOTSA-N
XLogP7.90
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 3983912) is 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is USKUBMATPWFVSH-FPODKLOTSA-N. The full InChI is InChI=1S/C31H33FN2O2S/c1-35-29-17-8-22(20-30(29)36-2)18-19-34-28(21-37-31(34)33-27-15-13-26(32)14-16-27)25-11-9-24(10-12-25)23-6-4-3-5-7-23/h8-17,20-21,23H,3-7,18-19H2,1-2H3/b33-31-.
What are the key properties of 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 516.68 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3983912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).