methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate

C13H15N3O3S — CID 106696007

IUPACmethyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCCn1cncc1-c1nc(C(=O)OC)c(C(C)=O)s1
InChIInChI=1S/C13H15N3O3S/c1-4-5-16-7-14-6-9(16)12-15-10(13(18)19-3)11(20-12)8(2)17/h6-7H,4-5H2,1-3H3
InChIKeyRNCWBAXWZKOORY-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.41
Rot. Bonds5

About methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106696007) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID106696007
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Namemethyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCCn1cncc1-c1nc(C(=O)OC)c(C(C)=O)s1
InChIInChI=1S/C13H15N3O3S/c1-4-5-16-7-14-6-9(16)12-15-10(13(18)19-3)11(20-12)8(2)17/h6-7H,4-5H2,1-3H3
InChIKeyRNCWBAXWZKOORY-UHFFFAOYSA-N
XLogP2.41
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate 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 methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate (CID 106696007) is methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate is CCCn1cncc1-c1nc(C(=O)OC)c(C(C)=O)s1.
What is the InChIKey of methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is RNCWBAXWZKOORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-4-5-16-7-14-6-9(16)12-15-10(13(18)19-3)11(20-12)8(2)17/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).