1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione

C12H13N3O2S — CID 114022683

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)c2cn(C)cn2)c(C)s1
InChIInChI=1S/C12H13N3O2S/c1-7-12(14-8(2)18-7)11(17)4-10(16)9-5-15(3)6-13-9/h5-6H,4H2,1-3H3
InChIKeyUCWHOJXWGFIXMS-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.95
Rot. Bonds4

About 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione

1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione (PubChem CID 114022683) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
PubChem CID114022683
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)c2cn(C)cn2)c(C)s1
InChIInChI=1S/C12H13N3O2S/c1-7-12(14-8(2)18-7)11(17)4-10(16)9-5-15(3)6-13-9/h5-6H,4H2,1-3H3
InChIKeyUCWHOJXWGFIXMS-UHFFFAOYSA-N
XLogP1.95
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione (CID 114022683) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione is Cc1nc(C(=O)CC(=O)c2cn(C)cn2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The InChIKey is UCWHOJXWGFIXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-12(14-8(2)18-7)11(17)4-10(16)9-5-15(3)6-13-9/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione has a molecular weight of 263.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 114022683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).