2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline

C19H17ClF3N3OS — CID 145238991

About 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline

2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline (PubChem CID 145238991) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline
• PubChem CID: 145238991
• Molecular Formula: C19H17ClF3N3OS
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.07
• IUPAC Name: 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline
• SMILES: C=S(=C)(C)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClF3N3OS/c1-28(2,3)26(16-7-5-4-6-14(16)20)11-13-9-8-12(10-15(13)21)18-24-25-19(27-18)17(22)23/h4-10,17H,1-2,11H2,3H3
• InChIKey: KBZXNTOZZRDCQA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline?

The IUPAC name of 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline (CID 145238991) is 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline.

What is the SMILES notation for 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline?

The canonical SMILES for 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline is C=S(=C)(C)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline?

The InChIKey is KBZXNTOZZRDCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c1-28(2,3)26(16-7-5-4-6-14(16)20)11-13-9-8-12(10-15(13)21)18-24-25-19(27-18)17(22)23/h4-10,17H,1-2,11H2,3H3.

What are the key properties of 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline?

2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline has a molecular weight of 427.88 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline is sourced from PubChem (CID 145238991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).