methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate

C9H9N3O2S — CID 172595710

IUPACmethyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncn2C)cs1
InChIInChI=1S/C9H9N3O2S/c1-12-5-10-3-7(12)6-4-15-8(11-6)9(13)14-2/h3-5H,1-2H3
InChIKeyLBBYASDHYNXWRW-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.33
Rot. Bonds2

About methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate

methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate (PubChem CID 172595710) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate
PubChem CID172595710
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncn2C)cs1
InChIInChI=1S/C9H9N3O2S/c1-12-5-10-3-7(12)6-4-15-8(11-6)9(13)14-2/h3-5H,1-2H3
InChIKeyLBBYASDHYNXWRW-UHFFFAOYSA-N
XLogP1.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate (CID 172595710) is methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate is COC(=O)c1nc(-c2cncn2C)cs1.
What is the InChIKey of methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is LBBYASDHYNXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-12-5-10-3-7(12)6-4-15-8(11-6)9(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate?
methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 172595710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).