3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole

C17H11BrCl2F3NS — CID 89444536

IUPAC3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole
SMILESCc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C17H11BrCl2F3NS/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3
InChIKeyIDGOSZWXHUEGSJ-UHFFFAOYSA-N
MW469.15 g/mol
LogP7.36
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole

3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole (PubChem CID 89444536) has the molecular formula C17H11BrCl2F3NS and a molecular weight of 469.15 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole
PubChem CID89444536
Molecular FormulaC17H11BrCl2F3NS
Molecular Weight469.15 g/mol
Exact Mass466.91
IUPAC Name3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole
SMILESCc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C17H11BrCl2F3NS/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3
InChIKeyIDGOSZWXHUEGSJ-UHFFFAOYSA-N
XLogP7.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.15
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole (CID 89444536) is 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole is Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole?
The InChIKey is IDGOSZWXHUEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2F3NS/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole?
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole has a molecular weight of 469.15 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazole is sourced from PubChem (CID 89444536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).