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

C29H25FN2O5S — CID 94482034

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

(5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 94482034) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 94482034
• Molecular Formula: C29H25FN2O5S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.15
• IUPAC Name: (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC
• InChI: InChI=1S/C29H25FN2O5S/c1-4-13-37-21-12-9-18(14-22(21)36-3)25-24(26(33)17-7-5-16(2)6-8-17)27(34)28(35)32(25)29-31-20-11-10-19(30)15-23(20)38-29/h5-12,14-15,25,33H,4,13H2,1-3H3/t25-/m1/s1
• InChIKey: XSMITCPEGHSZMY-RUZDIDTESA-N
• XLogP: 6.17
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.17
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-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 94482034) is (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC.

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

The InChIKey is XSMITCPEGHSZMY-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-4-13-37-21-12-9-18(14-22(21)36-3)25-24(26(33)17-7-5-16(2)6-8-17)27(34)28(35)32(25)29-31-20-11-10-19(30)15-23(20)38-29/h5-12,14-15,25,33H,4,13H2,1-3H3/t25-/m1/s1.

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

(5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.59 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94482034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).