(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione

C17H10Cl2N2O2S2 — CID 1045448

About (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione (PubChem CID 1045448) has the molecular formula C17H10Cl2N2O2S2 and a molecular weight of 409.32 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
• PubChem CID: 1045448
• Molecular Formula: C17H10Cl2N2O2S2
• Molecular Weight: 409.32 g/mol
• Exact Mass: 407.96
• IUPAC Name: (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
• SMILES: O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C17H10Cl2N2O2S2/c18-9-5-6-12(10(19)7-9)21-15(22)8-14(16(21)23)25-17-20-11-3-1-2-4-13(11)24-17/h1-7,14H,8H2/t14-/m0/s1
• InChIKey: PJOXULQBGFAZOV-AWEZNQCLSA-N
• XLogP: 5.03
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.32
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione (CID 1045448) is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione?

The InChIKey is PJOXULQBGFAZOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H10Cl2N2O2S2/c18-9-5-6-12(10(19)7-9)21-15(22)8-14(16(21)23)25-17-20-11-3-1-2-4-13(11)24-17/h1-7,14H,8H2/t14-/m0/s1.

What are the key properties of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione?

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 409.32 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1045448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).