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

C29H24F2N2O4S — CID 108714657

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714657) has the molecular formula C29H24F2N2O4S and a molecular weight of 534.58 g/mol. Its IUPAC name is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714657
• Molecular Formula: C29H24F2N2O4S
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.14
• IUPAC Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3s2)c1
• InChI: InChI=1S/C29H24F2N2O4S/c1-14(2)37-22-9-8-18(11-16(22)4)26(34)24-25(17-7-5-6-15(3)10-17)33(28(36)27(24)35)29-32-21-12-19(30)20(31)13-23(21)38-29/h5-14,25,34H,1-4H3/b26-24+
• InChIKey: WRSYHOQMPMSHES-SHHOIMCASA-N
• XLogP: 6.60
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	6.60
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714657) is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3s2)c1.

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

The InChIKey is WRSYHOQMPMSHES-SHHOIMCASA-N. The full InChI is InChI=1S/C29H24F2N2O4S/c1-14(2)37-22-9-8-18(11-16(22)4)26(34)24-25(17-7-5-6-15(3)10-17)33(28(36)27(24)35)29-32-21-12-19(30)20(31)13-23(21)38-29/h5-14,25,34H,1-4H3/b26-24+.

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 534.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).