1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

C12H10BrNOS — CID 537858

IUPAC1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C12H10BrNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6H,1-2H3
InChIKeyGSDSMPMKVBKTCM-UHFFFAOYSA-N
MW296.19 g/mol
LogP4.08
Rot. Bonds2

About 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 537858) has the molecular formula C12H10BrNOS and a molecular weight of 296.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID537858
Molecular FormulaC12H10BrNOS
Molecular Weight296.19 g/mol
Exact Mass294.97
IUPAC Name1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C12H10BrNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6H,1-2H3
InChIKeyGSDSMPMKVBKTCM-UHFFFAOYSA-N
XLogP4.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 537858) is 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(-c2ccc(Br)cc2)nc1C.
What is the InChIKey of 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is GSDSMPMKVBKTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6H,1-2H3.
What are the key properties of 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 296.19 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 537858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).