2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

C23H14Cl2N2OS2 — CID 3988736

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3988736) has the molecular formula C23H14Cl2N2OS2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 3988736
• Molecular Formula: C23H14Cl2N2OS2
• Molecular Weight: 469.42 g/mol
• Exact Mass: 467.99
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)Sc1nc2ccccc2s1
• InChI: InChI=1S/C23H14Cl2N2OS2/c24-17-8-7-16(20(25)12-17)14-28-18-9-5-15(6-10-18)11-19(13-26)29-23-27-21-3-1-2-4-22(21)30-23/h1-12H,14H2
• InChIKey: REKZWDZIISQBCZ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 45.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3988736) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)Sc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is REKZWDZIISQBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2OS2/c24-17-8-7-16(20(25)12-17)14-28-18-9-5-15(6-10-18)11-19(13-26)29-23-27-21-3-1-2-4-22(21)30-23/h1-12H,14H2.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 469.42 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).