5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid

C13H8ClN3O3S — CID 107810511

IUPAC5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2ccc(C#N)cc2Cl)nc1C(=O)O
InChIInChI=1S/C13H8ClN3O3S/c1-6(18)11-10(12(19)20)17-13(21-11)16-9-3-2-7(5-15)4-8(9)14/h2-4H,1H3,(H,16,17)(H,19,20)
InChIKeyPXGIBLSQECYUTJ-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.31
Rot. Bonds4

About 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 107810511) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID107810511
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2ccc(C#N)cc2Cl)nc1C(=O)O
InChIInChI=1S/C13H8ClN3O3S/c1-6(18)11-10(12(19)20)17-13(21-11)16-9-3-2-7(5-15)4-8(9)14/h2-4H,1H3,(H,16,17)(H,19,20)
InChIKeyPXGIBLSQECYUTJ-UHFFFAOYSA-N
XLogP3.31
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696876
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697479
5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696739
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107810494
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107809136
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
5-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 114003530
4-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808817

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid (CID 107810511) is 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(Nc2ccc(C#N)cc2Cl)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PXGIBLSQECYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c1-6(18)11-10(12(19)20)17-13(21-11)16-9-3-2-7(5-15)4-8(9)14/h2-4H,1H3,(H,16,17)(H,19,20).
What are the key properties of 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 321.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107810511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).