(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C30H26Cl2N2O4S — CID 6122626

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6122626) has the molecular formula C30H26Cl2N2O4S and a molecular weight of 581.52 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6122626
• Molecular Formula: C30H26Cl2N2O4S
• Molecular Weight: 581.52 g/mol
• Exact Mass: 580.10
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C30H26Cl2N2O4S/c1-4-5-11-38-20-8-6-7-19(14-20)27(35)24-26(18-9-10-21(31)22(32)15-18)34(29(37)28(24)36)30-33-25-17(3)12-16(2)13-23(25)39-30/h6-10,12-15,26,35H,4-5,11H2,1-3H3/b27-24+
• InChIKey: WVAAPDZCIVJZHX-SOYKGTTHSA-N
• XLogP: 8.03
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6122626) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is WVAAPDZCIVJZHX-SOYKGTTHSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4S/c1-4-5-11-38-20-8-6-7-19(14-20)27(35)24-26(18-9-10-21(31)22(32)15-18)34(29(37)28(24)36)30-33-25-17(3)12-16(2)13-23(25)39-30/h6-10,12-15,26,35H,4-5,11H2,1-3H3/b27-24+.

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 581.52 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6122626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).