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

C24H19Br2F3N2S — CID 90484842

IUPAC4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2CCc2ccccc2)c1
InChIInChI=1S/C24H18BrF3N2S.BrH/c25-20-11-9-18(10-12-20)22-16-31-23(30(22)14-13-17-5-2-1-3-6-17)29-21-8-4-7-19(15-21)24(26,27)28;/h1-12,15-16H,13-14H2;1H/b29-23-;
InChIKeyMIFMDJRPXMWIKJ-MBANDDHJSA-N
MW584.30 g/mol
LogP8.05
Rot. Bonds5

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

4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484842) has the molecular formula C24H19Br2F3N2S and a molecular weight of 584.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484842
Molecular FormulaC24H19Br2F3N2S
Molecular Weight584.30 g/mol
Exact Mass581.96
IUPAC Name4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2CCc2ccccc2)c1
InChIInChI=1S/C24H18BrF3N2S.BrH/c25-20-11-9-18(10-12-20)22-16-31-23(30(22)14-13-17-5-2-1-3-6-17)29-21-8-4-7-19(15-21)24(26,27)28;/h1-12,15-16H,13-14H2;1H/b29-23-;
InChIKeyMIFMDJRPXMWIKJ-MBANDDHJSA-N
XLogP8.05
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.30
LogP ≤ 58.05
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-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 90484842) is 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.FC(F)(F)c1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2CCc2ccccc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is MIFMDJRPXMWIKJ-MBANDDHJSA-N. The full InChI is InChI=1S/C24H18BrF3N2S.BrH/c25-20-11-9-18(10-12-20)22-16-31-23(30(22)14-13-17-5-2-1-3-6-17)29-21-8-4-7-19(15-21)24(26,27)28;/h1-12,15-16H,13-14H2;1H/b29-23-;.
What are the key properties of 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 584.30 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).