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

C17H16N4O4S2 — CID 68752209

IUPAC2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CCNS(C)(=O)=O)sc1C(=O)O
InChIInChI=1S/C17H16N4O4S2/c1-10-15(17(22)23)26-16(20-10)11-3-4-14-13(7-11)12(8-18)9-21(14)6-5-19-27(2,24)25/h3-4,7,9,19H,5-6H2,1-2H3,(H,22,23)
InChIKeyFEQONMONJQQPRJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.19
Rot. Bonds6

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

2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 68752209) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID68752209
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CCNS(C)(=O)=O)sc1C(=O)O
InChIInChI=1S/C17H16N4O4S2/c1-10-15(17(22)23)26-16(20-10)11-3-4-14-13(7-11)12(8-18)9-21(14)6-5-19-27(2,24)25/h3-4,7,9,19H,5-6H2,1-2H3,(H,22,23)
InChIKeyFEQONMONJQQPRJ-UHFFFAOYSA-N
XLogP2.19
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 68752209) is 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3CCNS(C)(=O)=O)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FEQONMONJQQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-10-15(17(22)23)26-16(20-10)11-3-4-14-13(7-11)12(8-18)9-21(14)6-5-19-27(2,24)25/h3-4,7,9,19H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68752209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).