1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone

C17H10BrClF3N3OS — CID 1475041

IUPAC1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrClF3N3OS/c18-12-3-1-10(2-4-12)14(26)9-27-16-23-5-6-25(16)15-13(19)7-11(8-24-15)17(20,21)22/h1-8H,9H2
InChIKeyVTXFWUKUUNQBRX-UHFFFAOYSA-N
MW476.71 g/mol
LogP5.68
Rot. Bonds5

About 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone

1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone (PubChem CID 1475041) has the molecular formula C17H10BrClF3N3OS and a molecular weight of 476.71 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone
PubChem CID1475041
Molecular FormulaC17H10BrClF3N3OS
Molecular Weight476.71 g/mol
Exact Mass474.94
IUPAC Name1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrClF3N3OS/c18-12-3-1-10(2-4-12)14(26)9-27-16-23-5-6-25(16)15-13(19)7-11(8-24-15)17(20,21)22/h1-8H,9H2
InChIKeyVTXFWUKUUNQBRX-UHFFFAOYSA-N
XLogP5.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 17429772
2-bromo-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]ethanone
CID 87686993
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 25416653
3-chloro-2-(1-phenylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 1474303
2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 4138789
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 24611053
1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 724945
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 5183580
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazole-4-carboxylic acid
CID 69085891
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 69083553

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone (CID 1475041) is 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone is O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone?
The InChIKey is VTXFWUKUUNQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClF3N3OS/c18-12-3-1-10(2-4-12)14(26)9-27-16-23-5-6-25(16)15-13(19)7-11(8-24-15)17(20,21)22/h1-8H,9H2.
What are the key properties of 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone has a molecular weight of 476.71 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 1475041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).