2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid

C16H13N3O2S — CID 68751288

IUPAC2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-c3ncc(C(=O)O)s3)ccc21
InChIInChI=1S/C16H13N3O2S/c1-9(2)19-8-11(6-17)12-5-10(3-4-13(12)19)15-18-7-14(22-15)16(20)21/h3-5,7-9H,1-2H3,(H,20,21)
InChIKeyQKIVIQKDUKABFY-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.92
Rot. Bonds3

About 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid

2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 68751288) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID68751288
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-c3ncc(C(=O)O)s3)ccc21
InChIInChI=1S/C16H13N3O2S/c1-9(2)19-8-11(6-17)12-5-10(3-4-13(12)19)15-18-7-14(22-15)16(20)21/h3-5,7-9H,1-2H3,(H,20,21)
InChIKeyQKIVIQKDUKABFY-UHFFFAOYSA-N
XLogP3.92
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-Cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896604
2-[3-Cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896703
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-[3-Chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897185
2-(3-Chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897186
2-[3-Cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897282
2-[1-(2-Acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897376
2-(3-Cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897474

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid (CID 68751288) is 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid is CC(C)n1cc(C#N)c2cc(-c3ncc(C(=O)O)s3)ccc21.
What is the InChIKey of 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QKIVIQKDUKABFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-9(2)19-8-11(6-17)12-5-10(3-4-13(12)19)15-18-7-14(22-15)16(20)21/h3-5,7-9H,1-2H3,(H,20,21).
What are the key properties of 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68751288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).