5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid

C11H6N2O2S — CID 168950758

IUPAC5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2scnc2C(=O)O)cc1
InChIInChI=1S/C11H6N2O2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10/h1-4,6H,(H,14,15)
InChIKeyNPYCXLNFEDPATR-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.38
Rot. Bonds2

About 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid

5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 168950758) has the molecular formula C11H6N2O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID168950758
Molecular FormulaC11H6N2O2S
Molecular Weight230.25 g/mol
Exact Mass230.01
IUPAC Name5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2scnc2C(=O)O)cc1
InChIInChI=1S/C11H6N2O2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10/h1-4,6H,(H,14,15)
InChIKeyNPYCXLNFEDPATR-UHFFFAOYSA-N
XLogP2.38
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 57279552
5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456471
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510457
4-amino-3,5-dichloro-6-(4-cyanophenyl)pyridine-2-carboxylic acid
CID 90440272
4-(5-amino-1,3-thiazol-4-yl)benzonitrile
CID 62081865
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
5-[(2-chloro-4-cyanophenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107807132
2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950772
5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 176865150
5-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 53271819

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid (CID 168950758) is 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid is N#Cc1ccc(-c2scnc2C(=O)O)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NPYCXLNFEDPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10/h1-4,6H,(H,14,15).
What are the key properties of 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 230.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 168950758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).