1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C29H25N3O6S — CID 4659378

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4659378) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4659378
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C29H25N3O6S/c1-4-12-38-21-7-5-6-19(15-21)26(33)23-25(18-8-10-20(11-9-18)32(36)37)31(28(35)27(23)34)29-30-24-17(3)13-16(2)14-22(24)39-29/h5-11,13-15,25,33H,4,12H2,1-3H3
• InChIKey: JNTYMRGXCBSYHZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	6.24
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 4659378) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is JNTYMRGXCBSYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-4-12-38-21-7-5-6-19(15-21)26(33)23-25(18-8-10-20(11-9-18)32(36)37)31(28(35)27(23)34)29-30-24-17(3)13-16(2)14-22(24)39-29/h5-11,13-15,25,33H,4,12H2,1-3H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 543.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4659378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).