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

C21H11Cl2N5S2 — CID 58097280

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

6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile (PubChem CID 58097280) has the molecular formula C21H11Cl2N5S2 and a molecular weight of 468.39 g/mol. Its IUPAC name is 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile
• PubChem CID: 58097280
• Molecular Formula: C21H11Cl2N5S2
• Molecular Weight: 468.39 g/mol
• Exact Mass: 466.98
• IUPAC Name: 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(Cl)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1C1=NCC=C1
• InChI: InChI=1S/C21H11Cl2N5S2/c1-25-18-17(16-3-2-8-26-16)15(9-24)21(28-19(18)23)30-11-14-10-29-20(27-14)12-4-6-13(22)7-5-12/h2-7,10H,8,11H2
• InChIKey: VHNBQWGWIWMSMY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 66.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile?

The IUPAC name of 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile (CID 58097280) is 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile.

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

The canonical SMILES for 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile is [C-]#[N+]c1c(Cl)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1C1=NCC=C1.

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

The InChIKey is VHNBQWGWIWMSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2N5S2/c1-25-18-17(16-3-2-8-26-16)15(9-24)21(28-19(18)23)30-11-14-10-29-20(27-14)12-4-6-13(22)7-5-12/h2-7,10H,8,11H2.

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

6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile has a molecular weight of 468.39 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(2H-pyrrol-5-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 58097280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).