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

C17H15N3O3S — CID 46896907

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

2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896907) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46896907
• Molecular Formula: C17H15N3O3S
• Molecular Weight: 341.39 g/mol
• Exact Mass: 341.08
• IUPAC Name: 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O
• InChI: InChI=1S/C17H15N3O3S/c1-9(8-21)20-7-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,7,9,21H,8H2,1-2H3,(H,22,23)
• InChIKey: GZCXTXCKOUAFPB-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.39
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896907) is 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O.

What is the InChIKey of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is GZCXTXCKOUAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9(8-21)20-7-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,7,9,21H,8H2,1-2H3,(H,22,23).

What are the key properties of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).