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

C23H16Br2ClF3N2S — CID 90484915

IUPAC4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15BrClF3N2S.BrH/c24-18-8-6-16(7-9-18)21-14-31-22(30(21)13-15-4-10-19(25)11-5-15)29-20-3-1-2-17(12-20)23(26,27)28;/h1-12,14H,13H2;1H/b29-22-;
InChIKeyCRTGWXOETLIYDG-RQSYFIJOSA-N
MW604.72 g/mol
LogP8.51
Rot. Bonds4

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

4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484915) has the molecular formula C23H16Br2ClF3N2S and a molecular weight of 604.72 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484915
Molecular FormulaC23H16Br2ClF3N2S
Molecular Weight604.72 g/mol
Exact Mass601.90
IUPAC Name4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15BrClF3N2S.BrH/c24-18-8-6-16(7-9-18)21-14-31-22(30(21)13-15-4-10-19(25)11-5-15)29-20-3-1-2-17(12-20)23(26,27)28;/h1-12,14H,13H2;1H/b29-22-;
InChIKeyCRTGWXOETLIYDG-RQSYFIJOSA-N
XLogP8.51
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 58.51
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-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 90484915) is 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is CRTGWXOETLIYDG-RQSYFIJOSA-N. The full InChI is InChI=1S/C23H15BrClF3N2S.BrH/c24-18-8-6-16(7-9-18)21-14-31-22(30(21)13-15-4-10-19(25)11-5-15)29-20-3-1-2-17(12-20)23(26,27)28;/h1-12,14H,13H2;1H/b29-22-;.
What are the key properties of 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 604.72 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).