1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione

C13H10BrNO3S — CID 138857531

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2nc(Br)cs2)cc1
InChIInChI=1S/C13H10BrNO3S/c1-18-9-4-2-8(3-5-9)10(16)6-11(17)13-15-12(14)7-19-13/h2-5,7H,6H2,1H3
InChIKeyDSTKOVVKQZBCPL-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione

1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 138857531) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID138857531
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2nc(Br)cs2)cc1
InChIInChI=1S/C13H10BrNO3S/c1-18-9-4-2-8(3-5-9)10(16)6-11(17)13-15-12(14)7-19-13/h2-5,7H,6H2,1H3
InChIKeyDSTKOVVKQZBCPL-UHFFFAOYSA-N
XLogP3.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
(4-bromo-1,3-thiazol-2-yl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 146190066
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
3-(4-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 165177985
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-[2-(4-methoxyphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159295
1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 3554241
1-(4-bromo-1,3-thiazol-2-yl)-2-cyclopropylethanone
CID 131123959

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione (CID 138857531) is 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)CC(=O)c2nc(Br)cs2)cc1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is DSTKOVVKQZBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c1-18-9-4-2-8(3-5-9)10(16)6-11(17)13-15-12(14)7-19-13/h2-5,7H,6H2,1H3.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 340.20 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 138857531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).