2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile

C25H19ClN2O2S2 — CID 5029166

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile (PubChem CID 5029166) has the molecular formula C25H19ClN2O2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
• PubChem CID: 5029166
• Molecular Formula: C25H19ClN2O2S2
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.06
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)Sc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H19ClN2O2S2/c1-2-29-23-14-18(9-12-22(23)30-16-17-7-10-19(26)11-8-17)13-20(15-27)31-25-28-21-5-3-4-6-24(21)32-25/h3-14H,2,16H2,1H3
• InChIKey: SQZMYYUKTGDBSQ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 55.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile (CID 5029166) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile is CCOc1cc(C=C(C#N)Sc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?

The InChIKey is SQZMYYUKTGDBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S2/c1-2-29-23-14-18(9-12-22(23)30-16-17-7-10-19(26)11-8-17)13-20(15-27)31-25-28-21-5-3-4-6-24(21)32-25/h3-14H,2,16H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile has a molecular weight of 479.03 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 5029166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).