ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate

C12H16N4O2S — CID 79363731

IUPACethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCc1nccn1C
InChIInChI=1S/C12H16N4O2S/c1-4-18-12(17)10-8(2)15-19-11(10)14-7-9-13-5-6-16(9)3/h5-6,14H,4,7H2,1-3H3
InChIKeyRCCIIGKUNREDMK-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.97
Rot. Bonds5

About ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate

ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 79363731) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID79363731
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCc1nccn1C
InChIInChI=1S/C12H16N4O2S/c1-4-18-12(17)10-8(2)15-19-11(10)14-7-9-13-5-6-16(9)3/h5-6,14H,4,7H2,1-3H3
InChIKeyRCCIIGKUNREDMK-UHFFFAOYSA-N
XLogP1.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate (CID 79363731) is ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCc1nccn1C.
What is the InChIKey of ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is RCCIIGKUNREDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-18-12(17)10-8(2)15-19-11(10)14-7-9-13-5-6-16(9)3/h5-6,14H,4,7H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79363731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).