2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

C29H26ClN5O3S2 — CID 59435671

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59435671) has the molecular formula C29H26ClN5O3S2 and a molecular weight of 592.15 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59435671
• Molecular Formula: C29H26ClN5O3S2
• Molecular Weight: 592.15 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(NCCOCC)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C29H26ClN5O3S2/c1-3-37-14-12-33-27-26(32-2)25(19-6-10-23(11-7-19)38-15-13-36)24(16-31)29(35-27)40-18-22-17-39-28(34-22)20-4-8-21(30)9-5-20/h4-11,17,36H,3,12-15,18H2,1H3,(H,33,35)
• InChIKey: RDSSTSCFAHLPNA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.15
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 59435671) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(NCCOCC)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1.

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

The InChIKey is RDSSTSCFAHLPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S2/c1-3-37-14-12-33-27-26(32-2)25(19-6-10-23(11-7-19)38-15-13-36)24(16-31)29(35-27)40-18-22-17-39-28(34-22)20-4-8-21(30)9-5-20/h4-11,17,36H,3,12-15,18H2,1H3,(H,33,35).

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

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 592.15 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 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]-6-(2-ethoxyethylamino)-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59435671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).