methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate

C12H12N2O2S — CID 115327961

IUPACmethyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cccnc2)nc1C
InChIInChI=1S/C12H12N2O2S/c1-8-11(12(15)16-2)17-10(14-8)6-9-4-3-5-13-7-9/h3-5,7H,6H2,1-2H3
InChIKeyLWWGGOFBXUVXHY-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate (PubChem CID 115327961) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
PubChem CID115327961
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cccnc2)nc1C
InChIInChI=1S/C12H12N2O2S/c1-8-11(12(15)16-2)17-10(14-8)6-9-4-3-5-13-7-9/h3-5,7H,6H2,1-2H3
InChIKeyLWWGGOFBXUVXHY-UHFFFAOYSA-N
XLogP2.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
methyl 4-methyl-2-(pyridin-3-ylamino)-1,3-thiazole-5-carboxylate
CID 78916507
[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]methanamine
CID 62551037
2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 55804818
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
2-(4-chlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 24512542
2-(2-fluoro-6-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 42534185
methyl 4-methyl-2-(2H-triazol-4-yl)-1,3-thiazole-5-carboxylate
CID 130568901
methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115327953
methyl 3-[[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]amino]benzoate
CID 110342034

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate (CID 115327961) is methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cc2cccnc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is LWWGGOFBXUVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-11(12(15)16-2)17-10(14-8)6-9-4-3-5-13-7-9/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115327961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).