isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione

C50H34N8O5S2 — CID 159870831

About isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione

isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 159870831) has the molecular formula C50H34N8O5S2 and a molecular weight of 891.01 g/mol. Its IUPAC name is isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione
• PubChem CID: 159870831
• Molecular Formula: C50H34N8O5S2
• Molecular Weight: 891.01 g/mol
• Exact Mass: 890.21
• IUPAC Name: isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1
• InChI: InChI=1S/C25H16N4O2S.C17H13N3OS.C8H5NO2/c30-24-19-6-1-2-7-20(19)25(31)28(24)14-16-8-9-22-21(12-16)27-15-29(22)18-5-3-4-17(13-18)23-26-10-11-32-23;21-10-12-4-5-16-15(8-12)19-11-20(16)14-3-1-2-13(9-14)17-18-6-7-22-17;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-13,15H,14H2;1-9,11,21H,10H2;1-4H,(H,9,10,11)
• InChIKey: NSHYNNRMDNYFGO-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 165.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.01
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?

The IUPAC name of isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione (CID 159870831) is isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione is O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.

What is the InChIKey of isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?

The InChIKey is NSHYNNRMDNYFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S.C17H13N3OS.C8H5NO2/c30-24-19-6-1-2-7-20(19)25(31)28(24)14-16-8-9-22-21(12-16)27-15-29(22)18-5-3-4-17(13-18)23-26-10-11-32-23;21-10-12-4-5-16-15(8-12)19-11-20(16)14-3-1-2-13(9-14)17-18-6-7-22-17;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-13,15H,14H2;1-9,11,21H,10H2;1-4H,(H,9,10,11).

What are the key properties of isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?

isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 891.01 g/mol, XLogP of 9.16, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for isoindole-1,3-dione;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 159870831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).