1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione

C28H20ClF3N4OS — CID 147133693

About 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione

1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione (PubChem CID 147133693) has the molecular formula C28H20ClF3N4OS and a molecular weight of 553.01 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione.

Molecular Properties

• Compound Name: 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione
• PubChem CID: 147133693
• Molecular Formula: C28H20ClF3N4OS
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.10
• IUPAC Name: 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione
• SMILES: Cc1cccc(Cl)c1CC(=S)C/N=C/c1ccc2c(ccc3c2nnn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C28H20ClF3N4OS/c1-17-3-2-4-25(29)24(17)14-22(38)16-33-15-18-5-11-23-19(13-18)6-12-26-27(23)34-35-36(26)20-7-9-21(10-8-20)37-28(30,31)32/h2-13,15H,14,16H2,1H3/b33-15+
• InChIKey: BQSRIENDNROGOP-ROPCREHHSA-N
• XLogP: 7.47
• TPSA: 52.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione?

The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione (CID 147133693) is 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione.

What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione?

The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione is Cc1cccc(Cl)c1CC(=S)C/N=C/c1ccc2c(ccc3c2nnn3-c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione?

The InChIKey is BQSRIENDNROGOP-ROPCREHHSA-N. The full InChI is InChI=1S/C28H20ClF3N4OS/c1-17-3-2-4-25(29)24(17)14-22(38)16-33-15-18-5-11-23-19(13-18)6-12-26-27(23)34-35-36(26)20-7-9-21(10-8-20)37-28(30,31)32/h2-13,15H,14,16H2,1H3/b33-15+.

What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione?

1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione has a molecular weight of 553.01 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-methylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzotriazol-7-yl]methylideneamino]propane-2-thione is sourced from PubChem (CID 147133693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).