5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol

C25H20N4OS — CID 136652447

About 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol

5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol (PubChem CID 136652447) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
• PubChem CID: 136652447
• Molecular Formula: C25H20N4OS
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.14
• IUPAC Name: 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(-c4ccccc4)cc3)cs2)=C(O)CN1Cc1cccnc1
• InChI: InChI=1S/C25H20N4OS/c26-24-23(22(30)15-29(24)14-17-5-4-12-27-13-17)25-28-21(16-31-25)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-13,16,26,30H,14-15H2/b26-24-
• InChIKey: ZFIFHRMGAMFREX-LCUIJRPUSA-N
• XLogP: 5.63
• TPSA: 73.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?

The IUPAC name of 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol (CID 136652447) is 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol.

What is the SMILES notation for 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?

The canonical SMILES for 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(-c4ccccc4)cc3)cs2)=C(O)CN1Cc1cccnc1.

What is the InChIKey of 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?

The InChIKey is ZFIFHRMGAMFREX-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H20N4OS/c26-24-23(22(30)15-29(24)14-17-5-4-12-27-13-17)25-28-21(16-31-25)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-13,16,26,30H,14-15H2/b26-24-.

What are the key properties of 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?

5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol has a molecular weight of 424.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136652447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).