2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C14H9N3O2S — CID 46199345

IUPAC2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3[nH]ccc3c2)sc1C(=O)O
InChIInChI=1S/C14H9N3O2S/c1-7-12(14(18)19)20-13(17-7)9-4-8-2-3-16-11(8)10(5-9)6-15/h2-5,16H,1H3,(H,18,19)
InChIKeyQJWAUWFGCGISKV-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.17
Rot. Bonds2

About 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46199345) has the molecular formula C14H9N3O2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46199345
Molecular FormulaC14H9N3O2S
Molecular Weight283.31 g/mol
Exact Mass283.04
IUPAC Name2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3[nH]ccc3c2)sc1C(=O)O
InChIInChI=1S/C14H9N3O2S/c1-7-12(14(18)19)20-13(17-7)9-4-8-2-3-16-11(8)10(5-9)6-15/h2-5,16H,1H3,(H,18,19)
InChIKeyQJWAUWFGCGISKV-UHFFFAOYSA-N
XLogP3.17
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46199345) is 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(C#N)c3[nH]ccc3c2)sc1C(=O)O.
What is the InChIKey of 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QJWAUWFGCGISKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S/c1-7-12(14(18)19)20-13(17-7)9-4-8-2-3-16-11(8)10(5-9)6-15/h2-5,16H,1H3,(H,18,19).
What are the key properties of 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyano-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46199345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).