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

C9H9N3O2S — CID 84596052

IUPAC(1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate
SMILESCn1ccnc1COC(=O)c1cscn1
InChIInChI=1S/C9H9N3O2S/c1-12-3-2-10-8(12)4-14-9(13)7-5-15-6-11-7/h2-3,5-6H,4H2,1H3
InChIKeyIBWRKESNPRBCBF-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.23
Rot. Bonds3

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

(1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate (PubChem CID 84596052) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate
PubChem CID84596052
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name(1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate
SMILESCn1ccnc1COC(=O)c1cscn1
InChIInChI=1S/C9H9N3O2S/c1-12-3-2-10-8(12)4-14-9(13)7-5-15-6-11-7/h2-3,5-6H,4H2,1H3
InChIKeyIBWRKESNPRBCBF-UHFFFAOYSA-N
XLogP1.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate (CID 84596052) is (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate is Cn1ccnc1COC(=O)c1cscn1.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate?
The InChIKey is IBWRKESNPRBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-12-3-2-10-8(12)4-14-9(13)7-5-15-6-11-7/h2-3,5-6H,4H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate?
(1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 84596052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).