2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile

C25H15Cl2N3S2 — CID 3647356

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 3647356) has the molecular formula C25H15Cl2N3S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 3647356
• Molecular Formula: C25H15Cl2N3S2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 491.01
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Sc1nc2ccccc2s1
• InChI: InChI=1S/C25H15Cl2N3S2/c26-18-10-9-16(21(27)12-18)14-30-15-17(20-5-1-3-7-23(20)30)11-19(13-28)31-25-29-22-6-2-4-8-24(22)32-25/h1-12,15H,14H2
• InChIKey: GKFBHFLEPVSGLL-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 41.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	8.26
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-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 3647356) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Sc1nc2ccccc2s1.

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

The InChIKey is GKFBHFLEPVSGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N3S2/c26-18-10-9-16(21(27)12-18)14-30-15-17(20-5-1-3-7-23(20)30)11-19(13-28)31-25-29-22-6-2-4-8-24(22)32-25/h1-12,15H,14H2.

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

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 492.46 g/mol, XLogP of 8.26, 5 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-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3647356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).