1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone

C11H6BrClFNOS — CID 114893721

IUPAC1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
SMILESO=C(CCl)c1csc(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C11H6BrClFNOS/c12-6-1-2-8(14)7(3-6)11-15-9(5-17-11)10(16)4-13/h1-3,5H,4H2
InChIKeyWMBQDEQTTJDCKJ-UHFFFAOYSA-N
MW334.60 g/mol
LogP4.13
Rot. Bonds3

About 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone

1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone (PubChem CID 114893721) has the molecular formula C11H6BrClFNOS and a molecular weight of 334.60 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
PubChem CID114893721
Molecular FormulaC11H6BrClFNOS
Molecular Weight334.60 g/mol
Exact Mass332.90
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
SMILESO=C(CCl)c1csc(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C11H6BrClFNOS/c12-6-1-2-8(14)7(3-6)11-15-9(5-17-11)10(16)4-13/h1-3,5H,4H2
InChIKeyWMBQDEQTTJDCKJ-UHFFFAOYSA-N
XLogP4.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
CID 114884533
2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-ol
CID 116889834
2-(5-bromo-2-fluorophenyl)-4-chloro-1,3-thiazole
CID 83158213
2-(5-bromo-2-fluorophenyl)-4-(2-chloroethyl)-1,3-thiazole
CID 116889010
1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890267
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 116891997
4-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 114896294
2-amino-2-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]ethanol
CID 116890638
2-amino-1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]ethanol
CID 116890698
2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 116891977
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 82969419

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone (CID 114893721) is 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone is O=C(CCl)c1csc(-c2cc(Br)ccc2F)n1.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone?
The InChIKey is WMBQDEQTTJDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClFNOS/c12-6-1-2-8(14)7(3-6)11-15-9(5-17-11)10(16)4-13/h1-3,5H,4H2.
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone?
1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone has a molecular weight of 334.60 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone is sourced from PubChem (CID 114893721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).