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

C34H28N2O5S2 — CID 6685327

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

2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6685327) has the molecular formula C34H28N2O5S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6685327
• Molecular Formula: C34H28N2O5S2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.14
• IUPAC Name: 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C34H28N2O5S2/c1-20-28(19-42-34-35-27-11-4-5-12-29(27)43-34)40-33(41-30(20)22-15-13-21(18-37)14-16-22)23-7-6-8-24(17-23)36-31(38)25-9-2-3-10-26(25)32(36)39/h2-17,20,28,30,33,37H,18-19H2,1H3/t20-,28+,30+,33+/m0/s1
• InChIKey: MGPALQOWWWZYCN-WQTWTSHMSA-N
• XLogP: 7.17
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	7.17
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-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6685327) is 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is MGPALQOWWWZYCN-WQTWTSHMSA-N. The full InChI is InChI=1S/C34H28N2O5S2/c1-20-28(19-42-34-35-27-11-4-5-12-29(27)43-34)40-33(41-30(20)22-15-13-21(18-37)14-16-22)23-7-6-8-24(17-23)36-31(38)25-9-2-3-10-26(25)32(36)39/h2-17,20,28,30,33,37H,18-19H2,1H3/t20-,28+,30+,33+/m0/s1.

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

2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 608.74 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6685327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).