(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

C27H17BrN2OS2 — CID 126388384

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 126388384) has the molecular formula C27H17BrN2OS2 and a molecular weight of 529.48 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 126388384
• Molecular Formula: C27H17BrN2OS2
• Molecular Weight: 529.48 g/mol
• Exact Mass: 528.00
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(OCc2cccc3ccccc23)c(Br)c1)Sc1nc2ccccc2s1
• InChI: InChI=1S/C27H17BrN2OS2/c28-23-15-18(14-21(16-29)32-27-30-24-10-3-4-11-26(24)33-27)12-13-25(23)31-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2/b21-14+
• InChIKey: ITVSNYYAZNZDEZ-KGENOOAVSA-N
• XLogP: 8.45
• TPSA: 45.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	8.45
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 (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (CID 126388384) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(OCc2cccc3ccccc23)c(Br)c1)Sc1nc2ccccc2s1.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The InChIKey is ITVSNYYAZNZDEZ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H17BrN2OS2/c28-23-15-18(14-21(16-29)32-27-30-24-10-3-4-11-26(24)33-27)12-13-25(23)31-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2/b21-14+.

What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 529.48 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 126388384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).