4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine

C20H18ClF3N2OS — CID 20815432

IUPAC4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
SMILESCn1c(CCCc2ccc(Cl)cc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2OS/c1-26-17(4-2-3-14-5-7-15(21)8-6-14)13-28-19(26)25-16-9-11-18(12-10-16)27-20(22,23)24/h5-13H,2-4H2,1H3/b25-19+
InChIKeyCXYXLQVWACEQAZ-NCELDCMTSA-N
MW426.89 g/mol
LogP6.05
Rot. Bonds6

About 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine

4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine (PubChem CID 20815432) has the molecular formula C20H18ClF3N2OS and a molecular weight of 426.89 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
PubChem CID20815432
Molecular FormulaC20H18ClF3N2OS
Molecular Weight426.89 g/mol
Exact Mass426.08
IUPAC Name4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
SMILESCn1c(CCCc2ccc(Cl)cc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2OS/c1-26-17(4-2-3-14-5-7-15(21)8-6-14)13-28-19(26)25-16-9-11-18(12-10-16)27-20(22,23)24/h5-13H,2-4H2,1H3/b25-19+
InChIKeyCXYXLQVWACEQAZ-NCELDCMTSA-N
XLogP6.05
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.89
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine (CID 20815432) is 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine is Cn1c(CCCc2ccc(Cl)cc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The InChIKey is CXYXLQVWACEQAZ-NCELDCMTSA-N. The full InChI is InChI=1S/C20H18ClF3N2OS/c1-26-17(4-2-3-14-5-7-15(21)8-6-14)13-28-19(26)25-16-9-11-18(12-10-16)27-20(22,23)24/h5-13H,2-4H2,1H3/b25-19+.
What are the key properties of 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine has a molecular weight of 426.89 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 20815432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).