(4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C29H28N2O7S — CID 98329536

About (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 98329536) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98329536
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
• InChI: InChI=1S/C29H28N2O7S/c1-4-5-11-36-20-8-6-7-18(14-20)24-23(25(33)19-9-10-21-22(15-19)38-13-12-37-21)26(34)28(35)31(24)29-30-16(2)27(39-29)17(3)32/h6-10,14-15,24,33H,4-5,11-13H2,1-3H3/b25-23+/t24-/m1/s1
• InChIKey: UWEMSYGHMCMYAO-SBXHHDGASA-N
• XLogP: 5.23
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 98329536) is (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1.

What is the InChIKey of (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The InChIKey is UWEMSYGHMCMYAO-SBXHHDGASA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-4-5-11-36-20-8-6-7-18(14-20)24-23(25(33)19-9-10-21-22(15-19)38-13-12-37-21)26(34)28(35)31(24)29-30-16(2)27(39-29)17(3)32/h6-10,14-15,24,33H,4-5,11-13H2,1-3H3/b25-23+/t24-/m1/s1.

What are the key properties of (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 548.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98329536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).