1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone

C8H8BrNOS — CID 131123959

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone
SMILESO=C(CC1CC1)c1nc(Br)cs1
InChIInChI=1S/C8H8BrNOS/c9-7-4-12-8(10-7)6(11)3-5-1-2-5/h4-5H,1-3H2
InChIKeyHISFKRQHUCPBCQ-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.89
Rot. Bonds3

About 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone

1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone (PubChem CID 131123959) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone
PubChem CID131123959
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone
SMILESO=C(CC1CC1)c1nc(Br)cs1
InChIInChI=1S/C8H8BrNOS/c9-7-4-12-8(10-7)6(11)3-5-1-2-5/h4-5H,1-3H2
InChIKeyHISFKRQHUCPBCQ-UHFFFAOYSA-N
XLogP2.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone (CID 131123959) is 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone is O=C(CC1CC1)c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone?
The InChIKey is HISFKRQHUCPBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c9-7-4-12-8(10-7)6(11)3-5-1-2-5/h4-5H,1-3H2.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone?
1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone has a molecular weight of 246.13 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone is sourced from PubChem (CID 131123959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).