2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile

C21H15ClN2O2S2 — CID 4033723

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile (PubChem CID 4033723) has the molecular formula C21H15ClN2O2S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile
• PubChem CID: 4033723
• Molecular Formula: C21H15ClN2O2S2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.03
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile
• SMILES: C#CCOc1c(Cl)cc(C=C(C#N)Sc2nc3ccccc3s2)cc1OCC
• InChI: InChI=1S/C21H15ClN2O2S2/c1-3-9-26-20-16(22)11-14(12-18(20)25-4-2)10-15(13-23)27-21-24-17-7-5-6-8-19(17)28-21/h1,5-8,10-12H,4,9H2,2H3
• InChIKey: FTRBJCJJLAWQLL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 55.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile (CID 4033723) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile is C#CCOc1c(Cl)cc(C=C(C#N)Sc2nc3ccccc3s2)cc1OCC.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile?

The InChIKey is FTRBJCJJLAWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S2/c1-3-9-26-20-16(22)11-14(12-18(20)25-4-2)10-15(13-23)27-21-24-17-7-5-6-8-19(17)28-21/h1,5-8,10-12H,4,9H2,2H3.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile?

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile has a molecular weight of 426.95 g/mol, XLogP of 6.02, 7 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-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4033723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).