ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate

C12H16N4O2S — CID 79363897

IUPACethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCCn1ccnc1
InChIInChI=1S/C12H16N4O2S/c1-3-18-12(17)10-9(2)15-19-11(10)14-5-7-16-6-4-13-8-16/h4,6,8,14H,3,5,7H2,1-2H3
InChIKeyBCJSTRGKGVVWPX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.94
Rot. Bonds6

About ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 79363897) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID79363897
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Nameethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCCn1ccnc1
InChIInChI=1S/C12H16N4O2S/c1-3-18-12(17)10-9(2)15-19-11(10)14-5-7-16-6-4-13-8-16/h4,6,8,14H,3,5,7H2,1-2H3
InChIKeyBCJSTRGKGVVWPX-UHFFFAOYSA-N
XLogP1.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate (CID 79363897) is ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCCn1ccnc1.
What is the InChIKey of ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is BCJSTRGKGVVWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-18-12(17)10-9(2)15-19-11(10)14-5-7-16-6-4-13-8-16/h4,6,8,14H,3,5,7H2,1-2H3.
What are the key properties of ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79363897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).