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

C24H15ClN2O5S2 — CID 41084789

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

(5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 41084789) has the molecular formula C24H15ClN2O5S2 and a molecular weight of 510.98 g/mol. Its IUPAC name is (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 41084789
• Molecular Formula: C24H15ClN2O5S2
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.01
• IUPAC Name: (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2cccs2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H15ClN2O5S2/c25-13-4-5-14-18(11-13)34-24(26-14)27-20(17-2-1-9-33-17)19(22(29)23(27)30)21(28)12-3-6-15-16(10-12)32-8-7-31-15/h1-6,9-11,20,28H,7-8H2/t20-/m0/s1
• InChIKey: GOYOUIDHQDFOHK-FQEVSTJZSA-N
• XLogP: 5.41
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 41084789) is (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2cccs2)C1=C(O)c1ccc2c(c1)OCCO2.

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

The InChIKey is GOYOUIDHQDFOHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15ClN2O5S2/c25-13-4-5-14-18(11-13)34-24(26-14)27-20(17-2-1-9-33-17)19(22(29)23(27)30)21(28)12-3-6-15-16(10-12)32-8-7-31-15/h1-6,9-11,20,28H,7-8H2/t20-/m0/s1.

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

(5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 510.98 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41084789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).