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

C13H12BrNOS2 — CID 66161603

IUPAC1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(CSc2cccc(Br)c2)nc1C
InChIInChI=1S/C13H12BrNOS2/c1-8-13(9(2)16)18-12(15-8)7-17-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3
InChIKeyTXPIFVBVIZPLIJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.71
Rot. Bonds4

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

1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 66161603) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID66161603
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC Name1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(CSc2cccc(Br)c2)nc1C
InChIInChI=1S/C13H12BrNOS2/c1-8-13(9(2)16)18-12(15-8)7-17-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3
InChIKeyTXPIFVBVIZPLIJ-UHFFFAOYSA-N
XLogP4.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115327953
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
N-[[2-[(3-bromophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841383
4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 113459171
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
[2-[(3-bromophenyl)sulfanylmethyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362240
1-[2-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 94284215
ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263587
5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696261
2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 66161610
1-[2-[(4-ethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 82121319
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 66161603) is 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(CSc2cccc(Br)c2)nc1C.
What is the InChIKey of 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is TXPIFVBVIZPLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c1-8-13(9(2)16)18-12(15-8)7-17-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 342.28 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 66161603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).