ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate

C13H12N4O2S2 — CID 139343928

IUPACethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1cn2c(-c3nccc(SC)n3)cnc2s1
InChIInChI=1S/C13H12N4O2S2/c1-3-19-12(18)9-7-17-8(6-15-13(17)21-9)11-14-5-4-10(16-11)20-2/h4-7H,3H2,1-2H3
InChIKeyRAKVVNCDXVXSDB-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.75
Rot. Bonds4

About ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 139343928) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID139343928
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Nameethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1cn2c(-c3nccc(SC)n3)cnc2s1
InChIInChI=1S/C13H12N4O2S2/c1-3-19-12(18)9-7-17-8(6-15-13(17)21-9)11-14-5-4-10(16-11)20-2/h4-7H,3H2,1-2H3
InChIKeyRAKVVNCDXVXSDB-UHFFFAOYSA-N
XLogP2.75
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 139343928) is ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1cn2c(-c3nccc(SC)n3)cnc2s1.
What is the InChIKey of ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is RAKVVNCDXVXSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-3-19-12(18)9-7-17-8(6-15-13(17)21-9)11-14-5-4-10(16-11)20-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 320.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 139343928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).