N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine

C18H16ClFN2S — CID 20815573

IUPACN-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(Cl)cc1C
InChIInChI=1S/C18H16ClFN2S/c1-3-22-17(13-4-7-15(20)8-5-13)11-23-18(22)21-16-9-6-14(19)10-12(16)2/h4-11H,3H2,1-2H3/b21-18-
InChIKeyFQFLBNMFNYIBFG-UZYVYHOESA-N
MW346.86 g/mol
LogP5.57
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine

N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 20815573) has the molecular formula C18H16ClFN2S and a molecular weight of 346.86 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID20815573
Molecular FormulaC18H16ClFN2S
Molecular Weight346.86 g/mol
Exact Mass346.07
IUPAC NameN-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(Cl)cc1C
InChIInChI=1S/C18H16ClFN2S/c1-3-22-17(13-4-7-15(20)8-5-13)11-23-18(22)21-16-9-6-14(19)10-12(16)2/h4-11H,3H2,1-2H3/b21-18-
InChIKeyFQFLBNMFNYIBFG-UZYVYHOESA-N
XLogP5.57
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.57
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-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 20815573) is N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine is CCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(Cl)cc1C.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is FQFLBNMFNYIBFG-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16ClFN2S/c1-3-22-17(13-4-7-15(20)8-5-13)11-23-18(22)21-16-9-6-14(19)10-12(16)2/h4-11H,3H2,1-2H3/b21-18-.
What are the key properties of N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 346.86 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 20815573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).