2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile

C29H24ClN5OS2 — CID 123494052

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile (PubChem CID 123494052) has the molecular formula C29H24ClN5OS2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
• PubChem CID: 123494052
• Molecular Formula: C29H24ClN5OS2
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.11
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
• SMILES: CCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1
• InChI: InChI=1S/C29H24ClN5OS2/c1-2-36-23-11-7-19(8-12-23)26-24(15-31)27(35-13-3-4-14-35)34-29(25(26)16-32)38-18-22-17-37-28(33-22)20-5-9-21(30)10-6-20/h5-12,17H,2-4,13-14,18H2,1H3
• InChIKey: KSAPPSMQBVHLQO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 85.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile (CID 123494052) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile is CCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?

The InChIKey is KSAPPSMQBVHLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5OS2/c1-2-36-23-11-7-19(8-12-23)26-24(15-31)27(35-13-3-4-14-35)34-29(25(26)16-32)38-18-22-17-37-28(33-22)20-5-9-21(30)10-6-20/h5-12,17H,2-4,13-14,18H2,1H3.

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile has a molecular weight of 558.13 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 123494052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).