4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C31H29FN2O6S — CID 5254104

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5254104) has the molecular formula C31H29FN2O6S and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 5254104
• Molecular Formula: C31H29FN2O6S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.17
• IUPAC Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(OCC)c(OC)c2)c1
• InChI: InChI=1S/C31H29FN2O6S/c1-4-6-14-40-21-9-7-8-19(15-21)28(35)26-27(18-10-13-23(39-5-2)24(16-18)38-3)34(30(37)29(26)36)31-33-22-12-11-20(32)17-25(22)41-31/h7-13,15-17,27,35H,4-6,14H2,1-3H3
• InChIKey: FHIFPDAITQQHKN-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.65
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': 'Aliphatic_long_chain', '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 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 5254104) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(OCC)c(OC)c2)c1.

What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is FHIFPDAITQQHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O6S/c1-4-6-14-40-21-9-7-8-19(15-21)28(35)26-27(18-10-13-23(39-5-2)24(16-18)38-3)34(30(37)29(26)36)31-33-22-12-11-20(32)17-25(22)41-31/h7-13,15-17,27,35H,4-6,14H2,1-3H3.

What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 576.65 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5254104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).