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

C23H13I2N3O3S2 — CID 126388557

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

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126388557) has the molecular formula C23H13I2N3O3S2 and a molecular weight of 697.32 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126388557
• Molecular Formula: C23H13I2N3O3S2
• Molecular Weight: 697.32 g/mol
• Exact Mass: 696.85
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)Sc1nc2ccccc2s1
• InChI: InChI=1S/C23H13I2N3O3S2/c24-18-10-15(9-17(12-26)32-23-27-20-3-1-2-4-21(20)33-23)11-19(25)22(18)31-13-14-5-7-16(8-6-14)28(29)30/h1-11H,13H2/b17-9+
• InChIKey: UAWAYGQXMKGSEE-RQZCQDPDSA-N
• XLogP: 7.65
• TPSA: 89.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.32
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126388557) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)Sc1nc2ccccc2s1.

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

The InChIKey is UAWAYGQXMKGSEE-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H13I2N3O3S2/c24-18-10-15(9-17(12-26)32-23-27-20-3-1-2-4-21(20)33-23)11-19(25)22(18)31-13-14-5-7-16(8-6-14)28(29)30/h1-11H,13H2/b17-9+.

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

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 697.32 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126388557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).