5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid

C14H11N3O3S — CID 106697895

IUPAC5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)c2ccccc2C#N)nc1C(=O)O
InChIInChI=1S/C14H11N3O3S/c1-8(18)12-11(13(19)20)16-14(21-12)17(2)10-6-4-3-5-9(10)7-15/h3-6H,1-2H3,(H,19,20)
InChIKeyHTWBNENOGDZZMJ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.68
Rot. Bonds4

About 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697895) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697895
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)c2ccccc2C#N)nc1C(=O)O
InChIInChI=1S/C14H11N3O3S/c1-8(18)12-11(13(19)20)16-14(21-12)17(2)10-6-4-3-5-9(10)7-15/h3-6H,1-2H3,(H,19,20)
InChIKeyHTWBNENOGDZZMJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(4-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697276
5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697183
2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile
CID 80687683
1-[4-amino-2-(N-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 134113848
ethyl 2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylate
CID 80569603
5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697062
5-acetyl-2-(N-ethyl-3-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697115
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
5-acetyl-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697870
2-(2-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392561
5-acetyl-2-[1-cyclopropylethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697044
5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 106697895) is 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N(C)c2ccccc2C#N)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is HTWBNENOGDZZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8(18)12-11(13(19)20)16-14(21-12)17(2)10-6-4-3-5-9(10)7-15/h3-6H,1-2H3,(H,19,20).
What are the key properties of 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).