(4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H30N2O4S — CID 98353130

About (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98353130) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98353130
• Molecular Formula: C31H30N2O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.19
• IUPAC Name: (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C31H30N2O4S/c1-6-18-7-16-23-24(17-18)38-30(32-23)33-26(19-8-12-21(13-9-19)31(2,3)4)25(28(35)29(33)36)27(34)20-10-14-22(37-5)15-11-20/h7-17,26,34H,6H2,1-5H3/b27-25+/t26-/m1/s1
• InChIKey: DMMPIRKQADKBTM-CJJGVWJISA-N
• XLogP: 6.79
• 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	526.66
LogP ≤ 5	6.79
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,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98353130) is (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1.

What is the InChIKey of (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is DMMPIRKQADKBTM-CJJGVWJISA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-6-18-7-16-23-24(17-18)38-30(32-23)33-26(19-8-12-21(13-9-19)31(2,3)4)25(28(35)29(33)36)27(34)20-10-14-22(37-5)15-11-20/h7-17,26,34H,6H2,1-5H3/b27-25+/t26-/m1/s1.

What are the key properties of (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 526.66 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98353130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).