(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

C27H16I2N2OS2 — CID 126388587

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 126388587) has the molecular formula C27H16I2N2OS2 and a molecular weight of 702.38 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 126388587
• Molecular Formula: C27H16I2N2OS2
• Molecular Weight: 702.38 g/mol
• Exact Mass: 701.88
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1)Sc1nc2ccccc2s1
• InChI: InChI=1S/C27H16I2N2OS2/c28-22-13-17(12-20(15-30)33-27-31-24-10-3-4-11-25(24)34-27)14-23(29)26(22)32-16-19-8-5-7-18-6-1-2-9-21(18)19/h1-14H,16H2/b20-12+
• InChIKey: VUMLZWNFNYBNJK-UDWIEESQSA-N
• XLogP: 8.89
• TPSA: 45.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.38
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (CID 126388587) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1)Sc1nc2ccccc2s1.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The InChIKey is VUMLZWNFNYBNJK-UDWIEESQSA-N. The full InChI is InChI=1S/C27H16I2N2OS2/c28-22-13-17(12-20(15-30)33-27-31-24-10-3-4-11-25(24)34-27)14-23(29)26(22)32-16-19-8-5-7-18-6-1-2-9-21(18)19/h1-14H,16H2/b20-12+.

What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 702.38 g/mol, XLogP of 8.89, 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-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 126388587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).