4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C18H12BrClF3NS2 — CID 58934110

IUPAC4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3ccc(Br)cc3)c(CCl)s2)cc1
InChIInChI=1S/C18H12BrClF3NS2/c19-13-5-7-14(8-6-13)25-10-15-16(9-20)26-17(24-15)11-1-3-12(4-2-11)18(21,22)23/h1-8H,9-10H2
InChIKeyGOAQMORKRIGZRF-UHFFFAOYSA-N
MW478.79 g/mol
LogP7.62
Rot. Bonds5

About 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 58934110) has the molecular formula C18H12BrClF3NS2 and a molecular weight of 478.79 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID58934110
Molecular FormulaC18H12BrClF3NS2
Molecular Weight478.79 g/mol
Exact Mass476.92
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3ccc(Br)cc3)c(CCl)s2)cc1
InChIInChI=1S/C18H12BrClF3NS2/c19-13-5-7-14(8-6-13)25-10-15-16(9-20)26-17(24-15)11-1-3-12(4-2-11)18(21,22)23/h1-8H,9-10H2
InChIKeyGOAQMORKRIGZRF-UHFFFAOYSA-N
XLogP7.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 58934110) is 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2nc(CSc3ccc(Br)cc3)c(CCl)s2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is GOAQMORKRIGZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3NS2/c19-13-5-7-14(8-6-13)25-10-15-16(9-20)26-17(24-15)11-1-3-12(4-2-11)18(21,22)23/h1-8H,9-10H2.
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 478.79 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]-5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 58934110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).