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

C15H11N3O2S — CID 46199187

IUPAC2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O
InChIInChI=1S/C15H11N3O2S/c1-8-13(15(19)20)21-14(17-8)10-5-9-3-4-18(2)12(9)11(6-10)7-16/h3-6H,1-2H3,(H,19,20)
InChIKeyUKMCFVVQXUWRFF-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.18
Rot. Bonds2

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

2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46199187) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46199187
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O
InChIInChI=1S/C15H11N3O2S/c1-8-13(15(19)20)21-14(17-8)10-5-9-3-4-18(2)12(9)11(6-10)7-16/h3-6H,1-2H3,(H,19,20)
InChIKeyUKMCFVVQXUWRFF-UHFFFAOYSA-N
XLogP3.18
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46199187) is 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O.
What is the InChIKey of 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UKMCFVVQXUWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-8-13(15(19)20)21-14(17-8)10-5-9-3-4-18(2)12(9)11(6-10)7-16/h3-6H,1-2H3,(H,19,20).
What are the key properties of 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyano-1-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46199187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).