3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H33N3O6S — CID 165087302

About 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165087302) has the molecular formula C38H33N3O6S and a molecular weight of 659.76 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165087302
• Molecular Formula: C38H33N3O6S
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.21
• IUPAC Name: 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc2nc(-c3ccc(-c4ccc(CC(=O)CCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4)cc3)sc2c1
• InChI: InChI=1S/C38H33N3O6S/c1-46-29-13-15-32-34(21-29)48-37(39-32)26-10-8-25(9-11-26)24-6-4-23(5-7-24)19-28(42)3-2-18-47-30-12-14-31-27(20-30)22-41(38(31)45)33-16-17-35(43)40-36(33)44/h4-15,20-21,33H,2-3,16-19,22H2,1H3,(H,40,43,44)
• InChIKey: KXAWNBQUXNCRHY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165087302) is 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc2nc(-c3ccc(-c4ccc(CC(=O)CCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4)cc3)sc2c1.

What is the InChIKey of 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KXAWNBQUXNCRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O6S/c1-46-29-13-15-32-34(21-29)48-37(39-32)26-10-8-25(9-11-26)24-6-4-23(5-7-24)19-28(42)3-2-18-47-30-12-14-31-27(20-30)22-41(38(31)45)33-16-17-35(43)40-36(33)44/h4-15,20-21,33H,2-3,16-19,22H2,1H3,(H,40,43,44).

What are the key properties of 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 659.76 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]phenyl]-4-oxopentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165087302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).