2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H8N4O2S — CID 107794681

IUPAC2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(C#N)c(C#N)c2)sc1C(=O)O
InChIInChI=1S/C13H8N4O2S/c1-7-11(12(18)19)20-13(16-7)17-10-3-2-8(5-14)9(4-10)6-15/h2-4H,1H3,(H,16,17)(H,18,19)
InChIKeyHLYJFUYHEUEFGF-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.64
Rot. Bonds3

About 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 107794681) has the molecular formula C13H8N4O2S and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID107794681
Molecular FormulaC13H8N4O2S
Molecular Weight284.30 g/mol
Exact Mass284.04
IUPAC Name2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(C#N)c(C#N)c2)sc1C(=O)O
InChIInChI=1S/C13H8N4O2S/c1-7-11(12(18)19)20-13(16-7)17-10-3-2-8(5-14)9(4-10)6-15/h2-4H,1H3,(H,16,17)(H,18,19)
InChIKeyHLYJFUYHEUEFGF-UHFFFAOYSA-N
XLogP2.64
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
2-(1-benzothiophen-5-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570081
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518
2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 59729192
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
2-[3-(methoxymethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569682
4-methyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 9154510
2-(2,5-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132750
ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
CID 107794704
bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 107794681) is 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(C#N)c(C#N)c2)sc1C(=O)O.
What is the InChIKey of 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HLYJFUYHEUEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S/c1-7-11(12(18)19)20-13(16-7)17-10-3-2-8(5-14)9(4-10)6-15/h2-4H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 284.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107794681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).