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

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Related Compounds

methyl 5-methyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422280
methyl 2-(3-propylimidazol-4-yl)-1,3-thiazole-5-carboxylate
CID 80573879
methyl 2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422185
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
2-[2-(3-propylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
CID 66141275
[2-(3-propylimidazol-4-yl)-1,3-thiazol-5-yl]methanol
CID 66139508
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 5-acetyl-2-(6-methoxypyrimidin-4-yl)-1,3-thiazole-4-carboxylate
CID 106696568

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).