methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate

C14H13N3O2S — CID 115424241

IUPACmethyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2cc(C#N)ccc2C)sc1C
InChIInChI=1S/C14H13N3O2S/c1-8-4-5-10(7-15)6-11(8)16-14-17-12(9(2)20-14)13(18)19-3/h4-6H,1-3H3,(H,16,17)
InChIKeyHJBFDCFVJHLLOZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.16
Rot. Bonds3

About methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115424241) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115424241
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Namemethyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2cc(C#N)ccc2C)sc1C
InChIInChI=1S/C14H13N3O2S/c1-8-4-5-10(7-15)6-11(8)16-14-17-12(9(2)20-14)13(18)19-3/h4-6H,1-3H3,(H,16,17)
InChIKeyHJBFDCFVJHLLOZ-UHFFFAOYSA-N
XLogP3.16
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591
methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424318
methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424373
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422975
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276
ethyl 2-(2,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526403
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-3-methylbenzonitrile
CID 54954001

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 115424241) is methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2cc(C#N)ccc2C)sc1C.
What is the InChIKey of methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is HJBFDCFVJHLLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-4-5-10(7-15)6-11(8)16-14-17-12(9(2)20-14)13(18)19-3/h4-6H,1-3H3,(H,16,17).
What are the key properties of methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).