(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C26H16Cl2N2O5S — CID 98381232

About (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 98381232) has the molecular formula C26H16Cl2N2O5S and a molecular weight of 539.40 g/mol. Its IUPAC name is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98381232
• Molecular Formula: C26H16Cl2N2O5S
• Molecular Weight: 539.40 g/mol
• Exact Mass: 538.02
• IUPAC Name: (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H16Cl2N2O5S/c27-15-3-1-2-13(10-15)22-21(23(31)14-4-7-18-19(11-14)35-9-8-34-18)24(32)25(33)30(22)26-29-17-6-5-16(28)12-20(17)36-26/h1-7,10-12,22,31H,8-9H2/b23-21+/t22-/m1/s1
• InChIKey: SJBLOZWZIUCVCX-HOGKFDNTSA-N
• XLogP: 6.00
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 98381232) is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SJBLOZWZIUCVCX-HOGKFDNTSA-N. The full InChI is InChI=1S/C26H16Cl2N2O5S/c27-15-3-1-2-13(10-15)22-21(23(31)14-4-7-18-19(11-14)35-9-8-34-18)24(32)25(33)30(22)26-29-17-6-5-16(28)12-20(17)36-26/h1-7,10-12,22,31H,8-9H2/b23-21+/t22-/m1/s1.

What are the key properties of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 539.40 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98381232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).