(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile

C25H16ClN3O2S — CID 6294150

About (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile (PubChem CID 6294150) has the molecular formula C25H16ClN3O2S and a molecular weight of 457.94 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile
• PubChem CID: 6294150
• Molecular Formula: C25H16ClN3O2S
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.07
• IUPAC Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile
• SMILES: COc1cc2c(cc1N/C=C(\C#N)c1nc(-c3ccc(Cl)cc3)cs1)oc1ccccc12
• InChI: InChI=1S/C25H16ClN3O2S/c1-30-24-10-19-18-4-2-3-5-22(18)31-23(19)11-20(24)28-13-16(12-27)25-29-21(14-32-25)15-6-8-17(26)9-7-15/h2-11,13-14,28H,1H3/b16-13+
• InChIKey: YWONQVWJUKIMCJ-DTQAZKPQSA-N
• XLogP: 7.35
• TPSA: 71.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile (CID 6294150) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile is COc1cc2c(cc1N/C=C(\C#N)c1nc(-c3ccc(Cl)cc3)cs1)oc1ccccc12.

What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile?

The InChIKey is YWONQVWJUKIMCJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H16ClN3O2S/c1-30-24-10-19-18-4-2-3-5-22(18)31-23(19)11-20(24)28-13-16(12-27)25-29-21(14-32-25)15-6-8-17(26)9-7-15/h2-11,13-14,28H,1H3/b16-13+.

What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile?

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile has a molecular weight of 457.94 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 6294150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).