methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate

C12H9N3O2S — CID 80571651

IUPACmethyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C12H9N3O2S/c1-17-11(16)10-7-14-12(18-10)15-9-4-2-3-8(5-9)6-13/h2-5,7H,1H3,(H,14,15)
InChIKeyNOTSRDIQNBGQMM-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.54
Rot. Bonds3

About methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate

methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate (PubChem CID 80571651) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
PubChem CID80571651
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Namemethyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C12H9N3O2S/c1-17-11(16)10-7-14-12(18-10)15-9-4-2-3-8(5-9)6-13/h2-5,7H,1H3,(H,14,15)
InChIKeyNOTSRDIQNBGQMM-UHFFFAOYSA-N
XLogP2.54
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
CID 10314778
methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571491
methyl 2-(4-chloro-3-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 107623558
methyl 2-(4-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 80570836
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
CID 114214005
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
3-[(7-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]benzonitrile
CID 24735991
methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222315
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
N-[6-(3-cyanoanilino)-3-pyridinyl]-3,4-dimethoxybenzamide
CID 113022770
N-[6-(3-cyanoanilino)pyridazin-3-yl]-3,4-dimethoxybenzamide
CID 113051223

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate (CID 80571651) is methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2cccc(C#N)c2)s1.
What is the InChIKey of methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is NOTSRDIQNBGQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-17-11(16)10-7-14-12(18-10)15-9-4-2-3-8(5-9)6-13/h2-5,7H,1H3,(H,14,15).
What are the key properties of methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate?
methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 259.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).