2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H16N4O3S — CID 46897376

IUPAC2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)NCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C18H16N4O3S/c1-10-16(18(24)25)26-17(21-10)12-3-4-15-14(7-12)13(8-19)9-22(15)6-5-20-11(2)23/h3-4,7,9H,5-6H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyZMOLOIGKIATFSE-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.78
Rot. Bonds5

About 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897376) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897376
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)NCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C18H16N4O3S/c1-10-16(18(24)25)26-17(21-10)12-3-4-15-14(7-12)13(8-19)9-22(15)6-5-20-11(2)23/h3-4,7,9H,5-6H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyZMOLOIGKIATFSE-UHFFFAOYSA-N
XLogP2.78
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897376) is 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CC(=O)NCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21.
What is the InChIKey of 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZMOLOIGKIATFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-10-16(18(24)25)26-17(21-10)12-3-4-15-14(7-12)13(8-19)9-22(15)6-5-20-11(2)23/h3-4,7,9H,5-6H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 368.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).