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

C22H23N3O2S2 — CID 136725739

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

5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136725739) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• PubChem CID: 136725739
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3cccs3)cs2)=C(O)CN1Cc1ccccc1OC(C)(C)C
• InChI: InChI=1S/C22H23N3O2S2/c1-22(2,3)27-17-8-5-4-7-14(17)11-25-12-16(26)19(20(25)23)21-24-15(13-29-21)18-9-6-10-28-18/h4-10,13,23,26H,11-12H2,1-3H3/b23-20-
• InChIKey: ISYWSFSQABMGNK-ATJXCDBQSA-N
• XLogP: 5.81
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 136725739) is 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

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

The canonical SMILES for 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccs3)cs2)=C(O)CN1Cc1ccccc1OC(C)(C)C.

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

The InChIKey is ISYWSFSQABMGNK-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-22(2,3)27-17-8-5-4-7-14(17)11-25-12-16(26)19(20(25)23)21-24-15(13-29-21)18-9-6-10-28-18/h4-10,13,23,26H,11-12H2,1-3H3/b23-20-.

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

5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 425.58 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136725739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).