2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C28H24ClN3O3S2 — CID 58158140

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 58158140) has the molecular formula C28H24ClN3O3S2 and a molecular weight of 550.11 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 58158140
• Molecular Formula: C28H24ClN3O3S2
• Molecular Weight: 550.11 g/mol
• Exact Mass: 549.09
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc2c(c1-c1ccc(OCCO)cc1)C(O)CCC2
• InChI: InChI=1S/C28H24ClN3O3S2/c29-19-8-4-18(5-9-19)27-31-20(15-36-27)16-37-28-22(14-30)25(26-23(32-28)2-1-3-24(26)34)17-6-10-21(11-7-17)35-13-12-33/h4-11,15,24,33-34H,1-3,12-13,16H2
• InChIKey: HWGQGXCLBCZYEV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 99.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.11
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 58158140) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc2c(c1-c1ccc(OCCO)cc1)C(O)CCC2.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is HWGQGXCLBCZYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3S2/c29-19-8-4-18(5-9-19)27-31-20(15-36-27)16-37-28-22(14-30)25(26-23(32-28)2-1-3-24(26)34)17-6-10-21(11-7-17)35-13-12-33/h4-11,15,24,33-34H,1-3,12-13,16H2.

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 550.11 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 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]-5-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 58158140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).