1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone

C8H8BrNOS — CID 177044853

IUPAC1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)c1sc(C2CC2)nc1Br
InChIInChI=1S/C8H8BrNOS/c1-4(11)6-7(9)10-8(12-6)5-2-3-5/h5H,2-3H2,1H3
InChIKeyATWZXNAZEAYBAA-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone

1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone (PubChem CID 177044853) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone
PubChem CID177044853
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)c1sc(C2CC2)nc1Br
InChIInChI=1S/C8H8BrNOS/c1-4(11)6-7(9)10-8(12-6)5-2-3-5/h5H,2-3H2,1H3
InChIKeyATWZXNAZEAYBAA-UHFFFAOYSA-N
XLogP2.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone (CID 177044853) is 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone is CC(=O)c1sc(C2CC2)nc1Br.
What is the InChIKey of 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is ATWZXNAZEAYBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-4(11)6-7(9)10-8(12-6)5-2-3-5/h5H,2-3H2,1H3.
What are the key properties of 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone?
1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 246.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyclopropyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 177044853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).