(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C30H25N3O3S — CID 108715028

About (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108715028) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108715028
• Molecular Formula: C30H25N3O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.16
• IUPAC Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)c1
• InChI: InChI=1S/C30H25N3O3S/c1-16(2)18-11-12-23-24(14-18)37-30(32-23)33-26(19-8-6-7-17(3)13-19)25(28(35)29(33)36)27(34)21-15-31-22-10-5-4-9-20(21)22/h4-16,26,31,34H,1-3H3/b27-25+
• InChIKey: DKQXJKRAVFVONN-IMVLJIQESA-N
• XLogP: 6.84
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 108715028) is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)c1.

What is the InChIKey of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is DKQXJKRAVFVONN-IMVLJIQESA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-16(2)18-11-12-23-24(14-18)37-30(32-23)33-26(19-8-6-7-17(3)13-19)25(28(35)29(33)36)27(34)21-15-31-22-10-5-4-9-20(21)22/h4-16,26,31,34H,1-3H3/b27-25+.

What are the key properties of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 507.62 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).