(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile

C25H19N3O4S — CID 110529758

About (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile (PubChem CID 110529758) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile
• PubChem CID: 110529758
• Molecular Formula: C25H19N3O4S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.11
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H19N3O4S/c1-16-7-9-17(10-8-16)15-32-24-21(28(29)30)12-18(13-22(24)31-2)11-19(14-26)25-27-20-5-3-4-6-23(20)33-25/h3-13H,15H2,1-2H3/b19-11-
• InChIKey: BAZZMNWOLKQPDQ-ODLFYWEKSA-N
• XLogP: 6.16
• TPSA: 98.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	6.16
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile (CID 110529758) is (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile?

The InChIKey is BAZZMNWOLKQPDQ-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-16-7-9-17(10-8-16)15-32-24-21(28(29)30)12-18(13-22(24)31-2)11-19(14-26)25-27-20-5-3-4-6-23(20)33-25/h3-13H,15H2,1-2H3/b19-11-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile has a molecular weight of 457.51 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 110529758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).