3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile

C27H14N6O2S — CID 171409055

About 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile

3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile (PubChem CID 171409055) has the molecular formula C27H14N6O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile.

Molecular Properties

• Compound Name: 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile
• PubChem CID: 171409055
• Molecular Formula: C27H14N6O2S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.09
• IUPAC Name: 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile
• SMILES: [C-]#[N+]/C(C#N)=C/c1ccc(-c2cc3ccc(-c4ccc(-c5ncc(CC(C#N)[N+]#[C-])s5)o4)cc3[nH]2)o1
• InChI: InChI=1S/C27H14N6O2S/c1-30-18(13-28)11-20-5-6-25(34-20)23-9-16-3-4-17(10-22(16)33-23)24-7-8-26(35-24)27-32-15-21(36-27)12-19(14-29)31-2/h3-11,15,19,33H,12H2/b18-11+
• InChIKey: OTINBGRUCSLZRZ-WOJGMQOQSA-N
• XLogP: 6.95
• TPSA: 111.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile?

The IUPAC name of 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile (CID 171409055) is 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile.

What is the SMILES notation for 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile?

The canonical SMILES for 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile is [C-]#[N+]/C(C#N)=C/c1ccc(-c2cc3ccc(-c4ccc(-c5ncc(CC(C#N)[N+]#[C-])s5)o4)cc3[nH]2)o1.

What is the InChIKey of 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile?

The InChIKey is OTINBGRUCSLZRZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H14N6O2S/c1-30-18(13-28)11-20-5-6-25(34-20)23-9-16-3-4-17(10-22(16)33-23)24-7-8-26(35-24)27-32-15-21(36-27)12-19(14-29)31-2/h3-11,15,19,33H,12H2/b18-11+.

What are the key properties of 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile?

3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile has a molecular weight of 486.52 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile is sourced from PubChem (CID 171409055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).