1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone

C5HBrF3NOS — CID 130132163

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1ncc(Br)s1)C(F)(F)F
InChIInChI=1S/C5HBrF3NOS/c6-2-1-10-4(12-2)3(11)5(7,8)9/h1H
InChIKeyLMBBCPLTSCXOOI-UHFFFAOYSA-N
MW260.03 g/mol
LogP2.65
Rot. Bonds1

About 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone

1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 130132163) has the molecular formula C5HBrF3NOS and a molecular weight of 260.03 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
PubChem CID130132163
Molecular FormulaC5HBrF3NOS
Molecular Weight260.03 g/mol
Exact Mass258.89
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1ncc(Br)s1)C(F)(F)F
InChIInChI=1S/C5HBrF3NOS/c6-2-1-10-4(12-2)3(11)5(7,8)9/h1H
InChIKeyLMBBCPLTSCXOOI-UHFFFAOYSA-N
XLogP2.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.03
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone (CID 130132163) is 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone is O=C(c1ncc(Br)s1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is LMBBCPLTSCXOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrF3NOS/c6-2-1-10-4(12-2)3(11)5(7,8)9/h1H.
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 260.03 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 130132163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).