2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione

C34H20N2O3S2 — CID 124530119

About 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione

2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 124530119) has the molecular formula C34H20N2O3S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 124530119
• Molecular Formula: C34H20N2O3S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.09
• IUPAC Name: 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)c1ccc2c(c1)Cc1ccccc1-2
• InChI: InChI=1S/C34H20N2O3S2/c37-29(21-11-13-25-22(16-21)15-20-5-1-2-8-24(20)25)18-40-34-35-28-14-12-23(17-30(28)41-34)36-32(38)26-9-3-6-19-7-4-10-27(31(19)26)33(36)39/h1-14,16-17H,15,18H2
• InChIKey: SUKOROOILZDONY-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 67.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione (CID 124530119) is 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione is O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)c1ccc2c(c1)Cc1ccccc1-2.

What is the InChIKey of 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is SUKOROOILZDONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O3S2/c37-29(21-11-13-25-22(16-21)15-20-5-1-2-8-24(20)25)18-40-34-35-28-14-12-23(17-30(28)41-34)36-32(38)26-9-3-6-19-7-4-10-27(31(19)26)33(36)39/h1-14,16-17H,15,18H2.

What are the key properties of 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione?

2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 568.68 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 124530119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).