2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile

C22H16ClN3O2S — CID 78894541

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile (PubChem CID 78894541) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
• PubChem CID: 78894541
• Molecular Formula: C22H16ClN3O2S
• Molecular Weight: 421.91 g/mol
• Exact Mass: 421.07
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
• SMILES: COc1ccc2[nH]cc(CC(=O)C(C#N)c3nc(-c4ccc(Cl)cc4)cs3)c2c1
• InChI: InChI=1S/C22H16ClN3O2S/c1-28-16-6-7-19-17(9-16)14(11-25-19)8-21(27)18(10-24)22-26-20(12-29-22)13-2-4-15(23)5-3-13/h2-7,9,11-12,18,25H,8H2,1H3
• InChIKey: CQADCIVGOSPJHX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?

The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile (CID 78894541) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?

The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile is COc1ccc2[nH]cc(CC(=O)C(C#N)c3nc(-c4ccc(Cl)cc4)cs3)c2c1.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?

The InChIKey is CQADCIVGOSPJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-28-16-6-7-19-17(9-16)14(11-25-19)8-21(27)18(10-24)22-26-20(12-29-22)13-2-4-15(23)5-3-13/h2-7,9,11-12,18,25H,8H2,1H3.

What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile?

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile has a molecular weight of 421.91 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile is sourced from PubChem (CID 78894541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).