3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C21H20FN3O2S — CID 23912390

IUPAC3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(F)cc2)n1C1CCCCC1
InChIInChI=1S/C21H20FN3O2S/c22-16-12-10-15(11-13-16)20-14-28-21(24(20)17-6-2-1-3-7-17)23-18-8-4-5-9-19(18)25(26)27/h4-5,8-14,17H,1-3,6-7H2/b23-21-
InChIKeyUNDUHBCIHGHHAL-LNVKXUELSA-N
MW397.48 g/mol
LogP6.00
Rot. Bonds4

About 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23912390) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23912390
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(F)cc2)n1C1CCCCC1
InChIInChI=1S/C21H20FN3O2S/c22-16-12-10-15(11-13-16)20-14-28-21(24(20)17-6-2-1-3-7-17)23-18-8-4-5-9-19(18)25(26)27/h4-5,8-14,17H,1-3,6-7H2/b23-21-
InChIKeyUNDUHBCIHGHHAL-LNVKXUELSA-N
XLogP6.00
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23931497
3-cyclohexyl-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23792013
3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23822632
3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23736664
3-cyclopropyl-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 23994989
3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 20994492
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 23963290
4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23995823
N-(2-fluorophenyl)-4-(4-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23854151
N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
CID 4263701

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23912390) is 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(F)cc2)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is UNDUHBCIHGHHAL-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-16-12-10-15(11-13-16)20-14-28-21(24(20)17-6-2-1-3-7-17)23-18-8-4-5-9-19(18)25(26)27/h4-5,8-14,17H,1-3,6-7H2/b23-21-.
What are the key properties of 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 397.48 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23912390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).