4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C34H27ClN2O5S — CID 5120693

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5120693) has the molecular formula C34H27ClN2O5S and a molecular weight of 611.12 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5120693
• Molecular Formula: C34H27ClN2O5S
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.13
• IUPAC Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(Oc3ccccc3)c2)c1
• InChI: InChI=1S/C34H27ClN2O5S/c1-2-3-17-41-25-13-8-10-22(19-25)31(38)29-30(21-9-7-14-26(18-21)42-24-11-5-4-6-12-24)37(33(40)32(29)39)34-36-27-16-15-23(35)20-28(27)43-34/h4-16,18-20,30,38H,2-3,17H2,1H3
• InChIKey: ACJMAARPJCHEST-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	8.55
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': '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]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 5120693) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(Oc3ccccc3)c2)c1.

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

The InChIKey is ACJMAARPJCHEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2O5S/c1-2-3-17-41-25-13-8-10-22(19-25)31(38)29-30(21-9-7-14-26(18-21)42-24-11-5-4-6-12-24)37(33(40)32(29)39)34-36-27-16-15-23(35)20-28(27)43-34/h4-16,18-20,30,38H,2-3,17H2,1H3.

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

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 611.12 g/mol, XLogP of 8.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5120693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).