2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H11N3O2S — CID 66374137

IUPAC2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1ccccc1C#N)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11N3O2S/c1-8(12-16-11(7-19-12)13(17)18)15-10-5-3-2-4-9(10)6-14/h2-5,7-8,15H,1H3,(H,17,18)
InChIKeyUESIKSROXKNQKM-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374137) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374137
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1ccccc1C#N)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11N3O2S/c1-8(12-16-11(7-19-12)13(17)18)15-10-5-3-2-4-9(10)6-14/h2-5,7-8,15H,1H3,(H,17,18)
InChIKeyUESIKSROXKNQKM-UHFFFAOYSA-N
XLogP2.89
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374137) is 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(Nc1ccccc1C#N)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UESIKSROXKNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-8(12-16-11(7-19-12)13(17)18)15-10-5-3-2-4-9(10)6-14/h2-5,7-8,15H,1H3,(H,17,18).
What are the key properties of 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 273.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).