(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C25H16ClN3O6S — CID 6119277

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6119277) has the molecular formula C25H16ClN3O6S and a molecular weight of 521.94 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6119277
• Molecular Formula: C25H16ClN3O6S
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.04
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H16ClN3O6S/c1-35-17-8-5-13(6-9-17)22(30)20-21(14-3-2-4-16(11-14)29(33)34)28(24(32)23(20)31)25-27-18-10-7-15(26)12-19(18)36-25/h2-12,21,30H,1H3/b22-20+
• InChIKey: GQFRHXWVFGMYPL-LSDHQDQOSA-N
• XLogP: 5.49
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	5.49
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 6119277) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is GQFRHXWVFGMYPL-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H16ClN3O6S/c1-35-17-8-5-13(6-9-17)22(30)20-21(14-3-2-4-16(11-14)29(33)34)28(24(32)23(20)31)25-27-18-10-7-15(26)12-19(18)36-25/h2-12,21,30H,1H3/b22-20+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 521.94 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6119277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).