4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide

C20H19BrClF3N2S — CID 90484844

IUPAC4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CC(C)Cn1c(-c2ccc(Cl)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2S.BrH/c1-13(2)11-26-18(14-6-8-16(21)9-7-14)12-27-19(26)25-17-5-3-4-15(10-17)20(22,23)24;/h3-10,12-13H,11H2,1-2H3;1H/b25-19-;
InChIKeyFEYKNYUTUBTEFG-VQFXXQHUSA-N
MW491.80 g/mol
LogP7.36
Rot. Bonds4

About 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide

4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484844) has the molecular formula C20H19BrClF3N2S and a molecular weight of 491.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484844
Molecular FormulaC20H19BrClF3N2S
Molecular Weight491.80 g/mol
Exact Mass490.01
IUPAC Name4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CC(C)Cn1c(-c2ccc(Cl)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2S.BrH/c1-13(2)11-26-18(14-6-8-16(21)9-7-14)12-27-19(26)25-17-5-3-4-15(10-17)20(22,23)24;/h3-10,12-13H,11H2,1-2H3;1H/b25-19-;
InChIKeyFEYKNYUTUBTEFG-VQFXXQHUSA-N
XLogP7.36
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 57.36
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 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 90484844) is 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.CC(C)Cn1c(-c2ccc(Cl)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is FEYKNYUTUBTEFG-VQFXXQHUSA-N. The full InChI is InChI=1S/C20H18ClF3N2S.BrH/c1-13(2)11-26-18(14-6-8-16(21)9-7-14)12-27-19(26)25-17-5-3-4-15(10-17)20(22,23)24;/h3-10,12-13H,11H2,1-2H3;1H/b25-19-;.
What are the key properties of 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 491.80 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).