(5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C31H30N2O5S — CID 94484038

About (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 94484038) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 94484038
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C31H30N2O5S/c1-6-13-38-22-10-7-20(8-11-22)27-25(28(34)21-9-12-23(37-5)18(3)16-21)29(35)30(36)33(27)31-32-26-19(4)14-17(2)15-24(26)39-31/h7-12,14-16,27,34H,6,13H2,1-5H3/t27-/m1/s1
• InChIKey: WMOCAAURMBUKMR-HHHXNRCGSA-N
• XLogP: 6.65
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.65
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 (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 94484038) is (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

What is the InChIKey of (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WMOCAAURMBUKMR-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-6-13-38-22-10-7-20(8-11-22)27-25(28(34)21-9-12-23(37-5)18(3)16-21)29(35)30(36)33(27)31-32-26-19(4)14-17(2)15-24(26)39-31/h7-12,14-16,27,34H,6,13H2,1-5H3/t27-/m1/s1.

What are the key properties of (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

(5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.66 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94484038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).