1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone

C12H8Br2ClNOS — CID 51355981

IUPAC1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H8Br2ClNOS/c1-6(17)10-9(11(13)14)16-12(18-10)7-2-4-8(15)5-3-7/h2-5,11H,1H3
InChIKeyJGISAVGHVQNRPK-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.45
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone

1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 51355981) has the molecular formula C12H8Br2ClNOS and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID51355981
Molecular FormulaC12H8Br2ClNOS
Molecular Weight409.53 g/mol
Exact Mass406.84
IUPAC Name1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H8Br2ClNOS/c1-6(17)10-9(11(13)14)16-12(18-10)7-2-4-8(15)5-3-7/h2-5,11H,1H3
InChIKeyJGISAVGHVQNRPK-UHFFFAOYSA-N
XLogP5.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)ethan-1-one
CID 540397
1-(2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 2728459
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2768679
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 2743521
1-[2-(3-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 3814431
(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 1477652
2-Bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1-ethanone
CID 2794647
Methyl 4-(dibromomethyl)-2-(4-chlorophenyl)thiazole-5-carboxylate
CID 24951029
1-[2-(4-Bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
CID 537858
2-[(4-Chlorophenyl)sulfanyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1-ethanone
CID 1477664
2-(4-chlorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 1483667
(E)-3-(4-chlorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5920616

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone (CID 51355981) is 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is JGISAVGHVQNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClNOS/c1-6(17)10-9(11(13)14)16-12(18-10)7-2-4-8(15)5-3-7/h2-5,11H,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 51355981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).