(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C34H35ClN2O6S — CID 6276496

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6276496) has the molecular formula C34H35ClN2O6S and a molecular weight of 635.18 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6276496
• Molecular Formula: C34H35ClN2O6S
• Molecular Weight: 635.18 g/mol
• Exact Mass: 634.19
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OCCC(C)C)c(OC)c2)c1
• InChI: InChI=1S/C34H35ClN2O6S/c1-5-6-15-42-24-9-7-8-22(17-24)31(38)29-30(21-10-13-26(27(18-21)41-4)43-16-14-20(2)3)37(33(40)32(29)39)34-36-25-12-11-23(35)19-28(25)44-34/h7-13,17-20,30,38H,5-6,14-16H2,1-4H3/b31-29+
• InChIKey: OHFAZQNPKLDJAC-OWWNRXNESA-N
• XLogP: 8.19
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.18
LogP ≤ 5	8.19
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 (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6276496) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OCCC(C)C)c(OC)c2)c1.

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

The InChIKey is OHFAZQNPKLDJAC-OWWNRXNESA-N. The full InChI is InChI=1S/C34H35ClN2O6S/c1-5-6-15-42-24-9-7-8-22(17-24)31(38)29-30(21-10-13-26(27(18-21)41-4)43-16-14-20(2)3)37(33(40)32(29)39)34-36-25-12-11-23(35)19-28(25)44-34/h7-13,17-20,30,38H,5-6,14-16H2,1-4H3/b31-29+.

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 635.18 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6276496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).