methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate

C12H11N3O3S — CID 887876

IUPACmethyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccncc2)nc1C
InChIInChI=1S/C12H11N3O3S/c1-7-9(11(17)18-2)19-12(14-7)15-10(16)8-3-5-13-6-4-8/h3-6H,1-2H3,(H,14,15,16)
InChIKeyCUNDBQNCWVUXPA-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.89
Rot. Bonds3

About methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate (PubChem CID 887876) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
PubChem CID887876
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Namemethyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccncc2)nc1C
InChIInChI=1S/C12H11N3O3S/c1-7-9(11(17)18-2)19-12(14-7)15-10(16)8-3-5-13-6-4-8/h3-6H,1-2H3,(H,14,15,16)
InChIKeyCUNDBQNCWVUXPA-UHFFFAOYSA-N
XLogP1.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate (CID 887876) is methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2ccncc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is CUNDBQNCWVUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-9(11(17)18-2)19-12(14-7)15-10(16)8-3-5-13-6-4-8/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 887876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).