ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate

C10H11N3O2S2 — CID 14516778

IUPACethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2nc(C)cs2)c1S
InChIInChI=1S/C10H11N3O2S2/c1-3-15-9(14)7-8(16)13(5-11-7)10-12-6(2)4-17-10/h4-5,16H,3H2,1-2H3
InChIKeyZCOBAEUJEDULTB-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.10
Rot. Bonds3

About ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate

ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate (PubChem CID 14516778) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate
PubChem CID14516778
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Nameethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2nc(C)cs2)c1S
InChIInChI=1S/C10H11N3O2S2/c1-3-15-9(14)7-8(16)13(5-11-7)10-12-6(2)4-17-10/h4-5,16H,3H2,1-2H3
InChIKeyZCOBAEUJEDULTB-UHFFFAOYSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxylate
CID 82590106
ethyl 5-amino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 63240207
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 5-amino-1-(5-ethyl-1,3,4-thiadiazol-2-yl)imidazole-4-carboxylate
CID 107645910
ethyl 5-amino-1-(thiadiazol-5-yl)imidazole-4-carboxylate
CID 107649030
ethyl 1-(4-propan-2-yl-1,3-thiazol-2-yl)imidazole-4-carboxylate
CID 114203687
ethyl 6-fluoroimidazo[1,5-a]pyridine-1-carboxylate
CID 155920991
ethyl 4-[2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759936
2-(2-ethylimidazol-1-yl)-4-methyl-1,3-thiazole
CID 63811039
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate (CID 14516778) is ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate is CCOC(=O)c1ncn(-c2nc(C)cs2)c1S.
What is the InChIKey of ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate?
The InChIKey is ZCOBAEUJEDULTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-3-15-9(14)7-8(16)13(5-11-7)10-12-6(2)4-17-10/h4-5,16H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate?
ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate has a molecular weight of 269.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-1,3-thiazol-2-yl)-5-sulfanylimidazole-4-carboxylate is sourced from PubChem (CID 14516778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).