2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C41H34N2O5S2 — CID 3513644

About 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 3513644) has the molecular formula C41H34N2O5S2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 3513644
• Molecular Formula: C41H34N2O5S2
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.19
• IUPAC Name: 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CC1C(CSc2nc3ccccc3s2)OC(c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C41H34N2O5S2/c1-25-35(24-49-41-42-34-11-4-5-12-36(34)50-41)47-40(48-37(25)29-15-13-26(23-44)14-16-29)30-19-17-28(18-20-30)31-8-6-7-27(21-31)22-43-38(45)32-9-2-3-10-33(32)39(43)46/h2-21,25,35,37,40,44H,22-24H2,1H3
• InChIKey: JMIZNJVGIOHAJB-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 3513644) is 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is CC1C(CSc2nc3ccccc3s2)OC(c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is JMIZNJVGIOHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O5S2/c1-25-35(24-49-41-42-34-11-4-5-12-36(34)50-41)47-40(48-37(25)29-15-13-26(23-44)14-16-29)30-19-17-28(18-20-30)31-8-6-7-27(21-31)22-43-38(45)32-9-2-3-10-33(32)39(43)46/h2-21,25,35,37,40,44H,22-24H2,1H3.

What are the key properties of 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 698.87 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 3513644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).