5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C24H25N3O2S — CID 136724908

About 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724908) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• PubChem CID: 136724908
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/C24H25N3O2S/c1-24(2,3)29-18-11-9-16(10-12-18)13-27-14-20(28)21(22(27)25)23-26-19(15-30-23)17-7-5-4-6-8-17/h4-12,15,25,28H,13-14H2,1-3H3/b25-22-
• InChIKey: XUSOZBXIKGIYNM-LVWGJNHUSA-N
• XLogP: 5.75
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	5.75
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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The IUPAC name of 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 136724908) is 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

What is the SMILES notation for 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The canonical SMILES for 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc(OC(C)(C)C)cc1.

What is the InChIKey of 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The InChIKey is XUSOZBXIKGIYNM-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-24(2,3)29-18-11-9-16(10-12-18)13-27-14-20(28)21(22(27)25)23-26-19(15-30-23)17-7-5-4-6-8-17/h4-12,15,25,28H,13-14H2,1-3H3/b25-22-.

What are the key properties of 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 419.55 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).