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

C11H6ClN3O2S — CID 114003637

IUPAC5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(Nc2scnc2C(=O)O)c(Cl)c1
InChIInChI=1S/C11H6ClN3O2S/c12-7-3-6(4-13)1-2-8(7)15-10-9(11(16)17)14-5-18-10/h1-3,5,15H,(H,16,17)
InChIKeyYQVZHUJRTFYKQI-UHFFFAOYSA-N
MW279.71 g/mol
LogP3.11
Rot. Bonds3

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

5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 114003637) has the molecular formula C11H6ClN3O2S and a molecular weight of 279.71 g/mol. Its IUPAC name is 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID114003637
Molecular FormulaC11H6ClN3O2S
Molecular Weight279.71 g/mol
Exact Mass278.99
IUPAC Name5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(Nc2scnc2C(=O)O)c(Cl)c1
InChIInChI=1S/C11H6ClN3O2S/c12-7-3-6(4-13)1-2-8(7)15-10-9(11(16)17)14-5-18-10/h1-3,5,15H,(H,16,17)
InChIKeyYQVZHUJRTFYKQI-UHFFFAOYSA-N
XLogP3.11
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chloro-4-cyanophenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107807132
5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107810494
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 107810511
4-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808817
5-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 114003530
5-(5-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64629867
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 107810495
5-(2,6-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 83081916
5-(4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 64629676
5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950758

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid (CID 114003637) is 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid is N#Cc1ccc(Nc2scnc2C(=O)O)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YQVZHUJRTFYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2S/c12-7-3-6(4-13)1-2-8(7)15-10-9(11(16)17)14-5-18-10/h1-3,5,15H,(H,16,17).
What are the key properties of 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid?
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 279.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114003637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).