(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C28H26N2O2S — CID 42335660

About (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 42335660) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
• PubChem CID: 42335660
• Molecular Formula: C28H26N2O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.17
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccccc3s2)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H26N2O2S/c1-28(2,3)22-12-9-19(10-13-22)18-32-24-14-11-20(16-25(24)31-4)15-21(17-29)27-30-23-7-5-6-8-26(23)33-27/h5-16H,18H2,1-4H3/b21-15-
• InChIKey: LWNFOOLSZBOEES-QNGOZBTKSA-N
• XLogP: 7.25
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	7.25
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 (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 42335660) is (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3ccccc3s2)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

The InChIKey is LWNFOOLSZBOEES-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-28(2,3)22-12-9-19(10-13-22)18-32-24-14-11-20(16-25(24)31-4)15-21(17-29)27-30-23-7-5-6-8-26(23)33-27/h5-16H,18H2,1-4H3/b21-15-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 454.60 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 42335660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).