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

C14H13N3O2S — CID 115424373

IUPACmethyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)c2cccc(C#N)c2)sc1C
InChIInChI=1S/C14H13N3O2S/c1-9-12(13(18)19-3)16-14(20-9)17(2)11-6-4-5-10(7-11)8-15/h4-7H,1-3H3
InChIKeyAPDFXNDDQXOVAX-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.88
Rot. Bonds3

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

methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115424373) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115424373
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Namemethyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)c2cccc(C#N)c2)sc1C
InChIInChI=1S/C14H13N3O2S/c1-9-12(13(18)19-3)16-14(20-9)17(2)11-6-4-5-10(7-11)8-15/h4-7H,1-3H3
InChIKeyAPDFXNDDQXOVAX-UHFFFAOYSA-N
XLogP2.88
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(N,2-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306884
methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424241
3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile
CID 64622238
3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
CID 62982617
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
CID 82776313
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413
methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62982034
methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
CID 49189851
3-chloro-6-(3-cyano-N-methylanilino)pyridine-2-carboxylic acid
CID 62982531
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 115424373) is methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(C)c2cccc(C#N)c2)sc1C.
What is the InChIKey of methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is APDFXNDDQXOVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-12(13(18)19-3)16-14(20-9)17(2)11-6-4-5-10(7-11)8-15/h4-7H,1-3H3.
What are the key properties of methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).