2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C17H12F3N3O2S — CID 68755082

IUPAC2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-c3nc(C(F)(F)F)c(C(=O)O)s3)ccc21
InChIInChI=1S/C17H12F3N3O2S/c1-8(2)23-7-10(6-21)11-5-9(3-4-12(11)23)15-22-14(17(18,19)20)13(26-15)16(24)25/h3-5,7-8H,1-2H3,(H,24,25)
InChIKeyLAQDAGZUBJZCGZ-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.93
Rot. Bonds3

About 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 68755082) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID68755082
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-c3nc(C(F)(F)F)c(C(=O)O)s3)ccc21
InChIInChI=1S/C17H12F3N3O2S/c1-8(2)23-7-10(6-21)11-5-9(3-4-12(11)23)15-22-14(17(18,19)20)13(26-15)16(24)25/h3-5,7-8H,1-2H3,(H,24,25)
InChIKeyLAQDAGZUBJZCGZ-UHFFFAOYSA-N
XLogP4.93
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.93
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-Chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896506
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 68755082) is 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)n1cc(C#N)c2cc(-c3nc(C(F)(F)F)c(C(=O)O)s3)ccc21.
What is the InChIKey of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LAQDAGZUBJZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-8(2)23-7-10(6-21)11-5-9(3-4-12(11)23)15-22-14(17(18,19)20)13(26-15)16(24)25/h3-5,7-8H,1-2H3,(H,24,25).
What are the key properties of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 4.93, 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)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68755082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).