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

C29H24ClN5O2S2 — CID 46847262

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

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile (PubChem CID 46847262) has the molecular formula C29H24ClN5O2S2 and a molecular weight of 574.13 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
• PubChem CID: 46847262
• Molecular Formula: C29H24ClN5O2S2
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.11
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCCC2)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C29H24ClN5O2S2/c30-21-7-3-20(4-8-21)28-33-22(17-38-28)18-39-29-25(16-32)26(19-5-9-23(10-6-19)37-14-13-36)24(15-31)27(34-29)35-11-1-2-12-35/h3-10,17,36H,1-2,11-14,18H2
• InChIKey: RFJKJKQQWXKVTD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile (CID 46847262) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile is N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCCC2)c(C#N)c1-c1ccc(OCCO)cc1.

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

The InChIKey is RFJKJKQQWXKVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O2S2/c30-21-7-3-20(4-8-21)28-33-22(17-38-28)18-39-29-25(16-32)26(19-5-9-23(10-6-19)37-14-13-36)24(15-31)27(34-29)35-11-1-2-12-35/h3-10,17,36H,1-2,11-14,18H2.

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

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile has a molecular weight of 574.13 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46847262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).