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

C19H17Br2F3N2S — CID 90484920

IUPAC4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16BrF3N2S.BrH/c1-2-10-25-17(13-6-8-15(20)9-7-13)12-26-18(25)24-16-5-3-4-14(11-16)19(21,22)23;/h3-9,11-12H,2,10H2,1H3;1H/b24-18-;
InChIKeyJQYKKTPGZPZCJW-XWASNXTISA-N
MW522.23 g/mol
LogP7.22
Rot. Bonds4

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

4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484920) has the molecular formula C19H17Br2F3N2S and a molecular weight of 522.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484920
Molecular FormulaC19H17Br2F3N2S
Molecular Weight522.23 g/mol
Exact Mass519.94
IUPAC Name4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16BrF3N2S.BrH/c1-2-10-25-17(13-6-8-15(20)9-7-13)12-26-18(25)24-16-5-3-4-14(11-16)19(21,22)23;/h3-9,11-12H,2,10H2,1H3;1H/b24-18-;
InChIKeyJQYKKTPGZPZCJW-XWASNXTISA-N
XLogP7.22
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 57.22
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-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 90484920) is 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.CCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is JQYKKTPGZPZCJW-XWASNXTISA-N. The full InChI is InChI=1S/C19H16BrF3N2S.BrH/c1-2-10-25-17(13-6-8-15(20)9-7-13)12-26-18(25)24-16-5-3-4-14(11-16)19(21,22)23;/h3-9,11-12H,2,10H2,1H3;1H/b24-18-;.
What are the key properties of 4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 522.23 g/mol, XLogP of 7.22, 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-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).