3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

C27H18ClF3N2S — CID 3970174

IUPAC3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESFC(F)(F)c1cccc(/N=c2\scc(-c3ccc4ccccc4c3)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H18ClF3N2S/c28-23-12-8-18(9-13-23)16-33-25(21-11-10-19-4-1-2-5-20(19)14-21)17-34-26(33)32-24-7-3-6-22(15-24)27(29,30)31/h1-15,17H,16H2/b32-26-
InChIKeyJFZMDSCBMLPIAE-FSRJSHLRSA-N
MW494.97 g/mol
LogP8.32
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 3970174) has the molecular formula C27H18ClF3N2S and a molecular weight of 494.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID3970174
Molecular FormulaC27H18ClF3N2S
Molecular Weight494.97 g/mol
Exact Mass494.08
IUPAC Name3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESFC(F)(F)c1cccc(/N=c2\scc(-c3ccc4ccccc4c3)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H18ClF3N2S/c28-23-12-8-18(9-13-23)16-33-25(21-11-10-19-4-1-2-5-20(19)14-21)17-34-26(33)32-24-7-3-6-22(15-24)27(29,30)31/h1-15,17H,16H2/b32-26-
InChIKeyJFZMDSCBMLPIAE-FSRJSHLRSA-N
XLogP8.32
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 58.32
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 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 3970174) is 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is FC(F)(F)c1cccc(/N=c2\scc(-c3ccc4ccccc4c3)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is JFZMDSCBMLPIAE-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H18ClF3N2S/c28-23-12-8-18(9-13-23)16-33-25(21-11-10-19-4-1-2-5-20(19)14-21)17-34-26(33)32-24-7-3-6-22(15-24)27(29,30)31/h1-15,17H,16H2/b32-26-.
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 494.97 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 3970174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).