N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine

C17H20ClFN2S — CID 23737292

IUPACN-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2ccc(Cl)c(F)c2)n1C1CCCCC1C
InChIInChI=1S/C17H20ClFN2S/c1-11-5-3-4-6-16(11)21-12(2)10-22-17(21)20-13-7-8-14(18)15(19)9-13/h7-11,16H,3-6H2,1-2H3/b20-17-
InChIKeyBTARTCCPWVQTJS-JZJYNLBNSA-N
MW338.88 g/mol
LogP5.63
Rot. Bonds2

About N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine

N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine (PubChem CID 23737292) has the molecular formula C17H20ClFN2S and a molecular weight of 338.88 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine
PubChem CID23737292
Molecular FormulaC17H20ClFN2S
Molecular Weight338.88 g/mol
Exact Mass338.10
IUPAC NameN-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2ccc(Cl)c(F)c2)n1C1CCCCC1C
InChIInChI=1S/C17H20ClFN2S/c1-11-5-3-4-6-16(11)21-12(2)10-22-17(21)20-13-7-8-14(18)15(19)9-13/h7-11,16H,3-6H2,1-2H3/b20-17-
InChIKeyBTARTCCPWVQTJS-JZJYNLBNSA-N
XLogP5.63
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.88
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine (CID 23737292) is N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine is Cc1cs/c(=N\c2ccc(Cl)c(F)c2)n1C1CCCCC1C.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine?
The InChIKey is BTARTCCPWVQTJS-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H20ClFN2S/c1-11-5-3-4-6-16(11)21-12(2)10-22-17(21)20-13-7-8-14(18)15(19)9-13/h7-11,16H,3-6H2,1-2H3/b20-17-.
What are the key properties of N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine?
N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine has a molecular weight of 338.88 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-4-methyl-3-(2-methylcyclohexyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23737292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).