5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C26H21N3O2S — CID 136726022

About 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136726022) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• PubChem CID: 136726022
• Molecular Formula: C26H21N3O2S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.14
• IUPAC Name: 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C26H21N3O2S/c27-25-24(26-28-22(17-32-26)19-10-5-2-6-11-19)23(30)15-29(25)20-12-7-13-21(14-20)31-16-18-8-3-1-4-9-18/h1-14,17,27,30H,15-16H2/b27-25-
• InChIKey: XANLIKGRDMYNEH-RFBIWTDZSA-N
• XLogP: 6.16
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	6.16
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-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The IUPAC name of 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 136726022) is 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

What is the SMILES notation for 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The canonical SMILES for 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The InChIKey is XANLIKGRDMYNEH-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H21N3O2S/c27-25-24(26-28-22(17-32-26)19-10-5-2-6-11-19)23(30)15-29(25)20-12-7-13-21(14-20)31-16-18-8-3-1-4-9-18/h1-14,17,27,30H,15-16H2/b27-25-.

What are the key properties of 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 439.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136726022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).