2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C21H15N3O2S — CID 46896707

IUPAC2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H15N3O2S/c1-13-19(21(25)26)27-20(23-13)15-7-8-18-17(9-15)16(10-22)12-24(18)11-14-5-3-2-4-6-14/h2-9,12H,11H2,1H3,(H,25,26)
InChIKeyNESGPGATJKMLMK-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.69
Rot. Bonds4

About 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896707) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896707
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H15N3O2S/c1-13-19(21(25)26)27-20(23-13)15-7-8-18-17(9-15)16(10-22)12-24(18)11-14-5-3-2-4-6-14/h2-9,12H,11H2,1H3,(H,25,26)
InChIKeyNESGPGATJKMLMK-UHFFFAOYSA-N
XLogP4.69
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896707) is 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NESGPGATJKMLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-13-19(21(25)26)27-20(23-13)15-7-8-18-17(9-15)16(10-22)12-24(18)11-14-5-3-2-4-6-14/h2-9,12H,11H2,1H3,(H,25,26).
What are the key properties of 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 373.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).