2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile

C33H21N7S5 — CID 123930325

About 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile

2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile (PubChem CID 123930325) has the molecular formula C33H21N7S5 and a molecular weight of 675.92 g/mol. Its IUPAC name is 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile.

Molecular Properties

• Compound Name: 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile
• PubChem CID: 123930325
• Molecular Formula: C33H21N7S5
• Molecular Weight: 675.92 g/mol
• Exact Mass: 675.05
• IUPAC Name: 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile
• SMILES: C=Cc1nsnc1C(=CC)C(C#N)=Cc1ccc(-c2ccc(-c3ccc(C=C(C)c4cccc5nsnc45)s3)c3nsnc23)s1
• InChI: InChI=1S/C33H21N7S5/c1-4-22(30-26(5-2)35-43-37-30)19(17-34)16-21-10-14-29(42-21)25-12-11-24(32-33(25)40-45-39-32)28-13-9-20(41-28)15-18(3)23-7-6-8-27-31(23)38-44-36-27/h4-16H,2H2,1,3H3
• InChIKey: NVUCFEZUCHARSH-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 101.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.92
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile?

The IUPAC name of 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile (CID 123930325) is 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile.

What is the SMILES notation for 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile?

The canonical SMILES for 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile is C=Cc1nsnc1C(=CC)C(C#N)=Cc1ccc(-c2ccc(-c3ccc(C=C(C)c4cccc5nsnc45)s3)c3nsnc23)s1.

What is the InChIKey of 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile?

The InChIKey is NVUCFEZUCHARSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N7S5/c1-4-22(30-26(5-2)35-43-37-30)19(17-34)16-21-10-14-29(42-21)25-12-11-24(32-33(25)40-45-39-32)28-13-9-20(41-28)15-18(3)23-7-6-8-27-31(23)38-44-36-27/h4-16H,2H2,1,3H3.

What are the key properties of 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile?

2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile has a molecular weight of 675.92 g/mol, XLogP of 10.22, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[7-[5-[2-(2,1,3-benzothiadiazol-4-yl)prop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]-3-(4-ethenyl-1,2,5-thiadiazol-3-yl)pent-3-enenitrile is sourced from PubChem (CID 123930325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).