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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
InChIInChI=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-
InChIKeyQMMREANBDJCOJD-QIROLCGISA-N
MW568.76 g/mol
LogP8.54
Rot. Bonds6

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 CID140849868
Molecular FormulaC26H12N6S5
Molecular Weight568.76 g/mol
Exact Mass567.97
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
InChIInChI=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-
InChIKeyQMMREANBDJCOJD-QIROLCGISA-N
XLogP8.54
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).

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