1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H26N2O8S — CID 4172191

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4172191) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4172191
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H26N2O8S/c1-13-25(14(2)30)38-27(28-13)29-21(16-11-18(35-4)24(37-6)19(12-16)36-5)20(23(32)26(29)33)22(31)15-7-9-17(34-3)10-8-15/h7-12,21,31H,1-6H3
• InChIKey: AWFUGTNMOBTENS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 4172191) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is AWFUGTNMOBTENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-13-25(14(2)30)38-27(28-13)29-21(16-11-18(35-4)24(37-6)19(12-16)36-5)20(23(32)26(29)33)22(31)15-7-9-17(34-3)10-8-15/h7-12,21,31H,1-6H3.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4172191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).