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

C26H12N6S5 — CID 140849868

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

(E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 140849868) has the molecular formula C26H12N6S5 and a molecular weight of 568.76 g/mol. Its IUPAC name is (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 140849868
• Molecular Formula: C26H12N6S5
• Molecular Weight: 568.76 g/mol
• Exact Mass: 567.97
• IUPAC Name: (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4nccs4)s3)c3nsnc23)s1)c1nccs1
• InChI: InChI=1S/C26H12N6S5/c1-28-20(26-30-9-11-34-26)13-17-3-7-22(36-17)19-5-4-18(23-24(19)32-37-31-23)21-6-2-16(35-21)12-15(14-27)25-29-8-10-33-25/h2-13H/b15-12+,20-13-
• InChIKey: QMMREANBDJCOJD-QIROLCGISA-N
• XLogP: 8.54
• TPSA: 79.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 140849868) is (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is [C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4nccs4)s3)c3nsnc23)s1)c1nccs1.

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

The InChIKey is QMMREANBDJCOJD-QIROLCGISA-N. The full InChI is InChI=1S/C26H12N6S5/c1-28-20(26-30-9-11-34-26)13-17-3-7-22(36-17)19-5-4-18(23-24(19)32-37-31-23)21-6-2-16(35-21)12-15(14-27)25-29-8-10-33-25/h2-13H/b15-12+,20-13-.

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

(E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 568.76 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 140849868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).