(E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C34H16N6S7 — CID 140849873

About (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 140849873) has the molecular formula C34H16N6S7 and a molecular weight of 733.01 g/mol. Its IUPAC name is (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 140849873
• Molecular Formula: C34H16N6S7
• Molecular Weight: 733.01 g/mol
• Exact Mass: 731.95
• IUPAC Name: (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)c6nccs6)s5)s4)c4nsnc34)s2)s1)c1nccs1
• InChI: InChI=1S/C34H16N6S7/c1-36-24(34-38-13-15-42-34)17-21-3-7-28(44-21)30-11-9-26(46-30)23-5-4-22(31-32(23)40-47-39-31)25-8-10-29(45-25)27-6-2-20(43-27)16-19(18-35)33-37-12-14-41-33/h2-17H/b19-16+,24-17-
• InChIKey: MZXYSVNPPJKOPB-ONCFUAGWSA-N
• XLogP: 12.00
• TPSA: 79.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.01
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 140849873) is (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is [C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)c6nccs6)s5)s4)c4nsnc34)s2)s1)c1nccs1.

What is the InChIKey of (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is MZXYSVNPPJKOPB-ONCFUAGWSA-N. The full InChI is InChI=1S/C34H16N6S7/c1-36-24(34-38-13-15-42-34)17-21-3-7-28(44-21)30-11-9-26(46-30)23-5-4-22(31-32(23)40-47-39-31)25-8-10-29(45-25)27-6-2-20(43-27)16-19(18-35)33-37-12-14-41-33/h2-17H/b19-16+,24-17-.

What are the key properties of (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 733.01 g/mol, XLogP of 12.00, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 140849873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).