2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile

C21H19ClFN3O2S2 — CID 83281087

About 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile

2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile (PubChem CID 83281087) has the molecular formula C21H19ClFN3O2S2 and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile
• PubChem CID: 83281087
• Molecular Formula: C21H19ClFN3O2S2
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.06
• IUPAC Name: 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile
• SMILES: COC(C)(OC)c1ccc(C#N)c(SCc2csc(Cc3ccc(F)cc3Cl)n2)n1
• InChI: InChI=1S/C21H19ClFN3O2S2/c1-21(27-2,28-3)18-7-5-14(10-24)20(26-18)30-12-16-11-29-19(25-16)8-13-4-6-15(23)9-17(13)22/h4-7,9,11H,8,12H2,1-3H3
• InChIKey: AVASIVDYKHWWOQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile (CID 83281087) is 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile is COC(C)(OC)c1ccc(C#N)c(SCc2csc(Cc3ccc(F)cc3Cl)n2)n1.

What is the InChIKey of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile?

The InChIKey is AVASIVDYKHWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S2/c1-21(27-2,28-3)18-7-5-14(10-24)20(26-18)30-12-16-11-29-19(25-16)8-13-4-6-15(23)9-17(13)22/h4-7,9,11H,8,12H2,1-3H3.

What are the key properties of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile?

2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile has a molecular weight of 463.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-6-(1,1-dimethoxyethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 83281087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).