(E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C22H14N4O2S — CID 6196413

About (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6196413) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 6196413
• Molecular Formula: C22H14N4O2S
• Molecular Weight: 398.45 g/mol
• Exact Mass: 398.08
• IUPAC Name: (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H14N4O2S/c23-14-17(22-24-21(15-29-22)16-5-2-1-3-6-16)13-20-7-4-12-25(20)18-8-10-19(11-9-18)26(27)28/h1-13,15H/b17-13+
• InChIKey: QVPHLXGFVUCULT-GHRIWEEISA-N
• XLogP: 5.57
• TPSA: 84.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_G(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6196413) is (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.

What is the InChIKey of (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is QVPHLXGFVUCULT-GHRIWEEISA-N. The full InChI is InChI=1S/C22H14N4O2S/c23-14-17(22-24-21(15-29-22)16-5-2-1-3-6-16)13-20-7-4-12-25(20)18-8-10-19(11-9-18)26(27)28/h1-13,15H/b17-13+.

What are the key properties of (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 398.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-nitrophenyl)pyrrol-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6196413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).