4-(2-bromo-1,3-thiazol-5-yl)butan-2-one

C7H8BrNOS — CID 133063627

IUPAC4-(2-bromo-1,3-thiazol-5-yl)butan-2-one
SMILESCC(=O)CCc1cnc(Br)s1
InChIInChI=1S/C7H8BrNOS/c1-5(10)2-3-6-4-9-7(8)11-6/h4H,2-3H2,1H3
InChIKeyUQWWXAPSXQVSFI-UHFFFAOYSA-N
MW234.12 g/mol
LogP2.43
Rot. Bonds3

About 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one

4-(2-bromo-1,3-thiazol-5-yl)butan-2-one (PubChem CID 133063627) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-bromo-1,3-thiazol-5-yl)butan-2-one
PubChem CID133063627
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name4-(2-bromo-1,3-thiazol-5-yl)butan-2-one
SMILESCC(=O)CCc1cnc(Br)s1
InChIInChI=1S/C7H8BrNOS/c1-5(10)2-3-6-4-9-7(8)11-6/h4H,2-3H2,1H3
InChIKeyUQWWXAPSXQVSFI-UHFFFAOYSA-N
XLogP2.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-1,3-thiazol-5-yl)acetic acid
CID 71721405
2-bromo-5-(2-methoxyethyl)-1,3-thiazole
CID 117259730
2-bromo-5-(2-methylsulfonylethyl)-1,3-thiazole
CID 130153728
2-bromo-5-(3-methoxypropyl)-1,3-thiazole
CID 134456698
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
2-bromo-5-(ethylsulfonylmethyl)-1,3-thiazole
CID 117192611
3-[2-(2-methylhydrazinyl)-1,3-thiazol-5-yl]propanoic acid
CID 91426781
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990
2-bromo-5-(propan-2-ylsulfonylmethyl)-1,3-thiazole
CID 117192612
1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone
CID 89328515
3-[2-(5-bromofuran-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 115091320
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one?
The IUPAC name of 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one (CID 133063627) is 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one?
The canonical SMILES for 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one is CC(=O)CCc1cnc(Br)s1.
What is the InChIKey of 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one?
The InChIKey is UQWWXAPSXQVSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-5(10)2-3-6-4-9-7(8)11-6/h4H,2-3H2,1H3.
What are the key properties of 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one?
4-(2-bromo-1,3-thiazol-5-yl)butan-2-one has a molecular weight of 234.12 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-1,3-thiazol-5-yl)butan-2-one is sourced from PubChem (CID 133063627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).