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

C17H15N3O2S — CID 46853752

IUPAC2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)C)sc1C(=O)O
InChIInChI=1S/C17H15N3O2S/c1-9(2)20-8-12(7-18)13-6-11(4-5-14(13)20)16-19-10(3)15(23-16)17(21)22/h4-6,8-9H,1-3H3,(H,21,22)
InChIKeySOSCSHKGZUCDMS-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.22
Rot. Bonds3

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

2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46853752) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46853752
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)C)sc1C(=O)O
InChIInChI=1S/C17H15N3O2S/c1-9(2)20-8-12(7-18)13-6-11(4-5-14(13)20)16-19-10(3)15(23-16)17(21)22/h4-6,8-9H,1-3H3,(H,21,22)
InChIKeySOSCSHKGZUCDMS-UHFFFAOYSA-N
XLogP4.22
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 91095374
2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897380
2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896706
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 123411379
2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381924
2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70217023
2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381834
2-(4-cyano-6,8-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58409525
2-(3-chloro-1-ethylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70221922
ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68754210
2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151263613
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46853752) is 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)C)sc1C(=O)O.
What is the InChIKey of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SOSCSHKGZUCDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-9(2)20-8-12(7-18)13-6-11(4-5-14(13)20)16-19-10(3)15(23-16)17(21)22/h4-6,8-9H,1-3H3,(H,21,22).
What are the key properties of 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 4.22, 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-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46853752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).