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

C29H25ClN2O5S — CID 6276531

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6276531) has the molecular formula C29H25ClN2O5S and a molecular weight of 549.05 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6276531
• Molecular Formula: C29H25ClN2O5S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.12
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C29H25ClN2O5S/c1-3-4-14-37-21-7-5-6-18(15-21)26(33)24-25(17-8-11-20(36-2)12-9-17)32(28(35)27(24)34)29-31-22-13-10-19(30)16-23(22)38-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3/b26-24+
• InChIKey: VVIWTIWEDBRORS-SHHOIMCASA-N
• XLogP: 6.76
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	6.76
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 (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 6276531) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OC)cc2)c1.

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

The InChIKey is VVIWTIWEDBRORS-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25ClN2O5S/c1-3-4-14-37-21-7-5-6-18(15-21)26(33)24-25(17-8-11-20(36-2)12-9-17)32(28(35)27(24)34)29-31-22-13-10-19(30)16-23(22)38-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3/b26-24+.

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 549.05 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).