2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H15N3O4S2 — CID 46897282

IUPAC2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CCS(C)(=O)=O)sc1C(=O)O
InChIInChI=1S/C17H15N3O4S2/c1-10-15(17(21)22)25-16(19-10)11-3-4-14-13(7-11)12(8-18)9-20(14)5-6-26(2,23)24/h3-4,7,9H,5-6H2,1-2H3,(H,21,22)
InChIKeyMMPQDPJFQZAOOW-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.69
Rot. Bonds5

About 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897282) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897282
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CCS(C)(=O)=O)sc1C(=O)O
InChIInChI=1S/C17H15N3O4S2/c1-10-15(17(21)22)25-16(19-10)11-3-4-14-13(7-11)12(8-18)9-20(14)5-6-26(2,23)24/h3-4,7,9H,5-6H2,1-2H3,(H,21,22)
InChIKeyMMPQDPJFQZAOOW-UHFFFAOYSA-N
XLogP2.69
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897282) is 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3CCS(C)(=O)=O)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MMPQDPJFQZAOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-10-15(17(21)22)25-16(19-10)11-3-4-14-13(7-11)12(8-18)9-20(14)5-6-26(2,23)24/h3-4,7,9H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).