2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile

C24H18ClN7OS2 — CID 58403863

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile (PubChem CID 58403863) has the molecular formula C24H18ClN7OS2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile
• PubChem CID: 58403863
• Molecular Formula: C24H18ClN7OS2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.07
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N2CC(O)C2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1cc(C)[nH]n1
• InChI: InChI=1S/C24H18ClN7OS2/c1-13-7-19(31-30-13)20-18(8-26)24(29-22(21(20)27-2)32-9-17(33)10-32)35-12-16-11-34-23(28-16)14-3-5-15(25)6-4-14/h3-7,11,17,33H,9-10,12H2,1H3,(H,30,31)
• InChIKey: SUUFFXSTHKNSEK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile (CID 58403863) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile is [C-]#[N+]c1c(N2CC(O)C2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1cc(C)[nH]n1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile?

The InChIKey is SUUFFXSTHKNSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7OS2/c1-13-7-19(31-30-13)20-18(8-26)24(29-22(21(20)27-2)32-9-17(33)10-32)35-12-16-11-34-23(28-16)14-3-5-15(25)6-4-14/h3-7,11,17,33H,9-10,12H2,1H3,(H,30,31).

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile has a molecular weight of 520.04 g/mol, XLogP of 5.45, 6 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]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 58403863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).