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

C31H30N2O5S — CID 94481015

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

(5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 94481015) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 94481015
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C31H30N2O5S/c1-6-38-22-15-16-23-24(17-22)39-30(32-23)33-26(18-7-11-20(12-8-18)31(2,3)4)25(28(35)29(33)36)27(34)19-9-13-21(37-5)14-10-19/h7-17,26,34H,6H2,1-5H3/t26-/m0/s1
• InChIKey: DLWZBESOHXRPLD-SANMLTNESA-N
• XLogP: 6.63
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 94481015) is (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1.

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

The InChIKey is DLWZBESOHXRPLD-SANMLTNESA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-6-38-22-15-16-23-24(17-22)39-30(32-23)33-26(18-7-11-20(12-8-18)31(2,3)4)25(28(35)29(33)36)27(34)19-9-13-21(37-5)14-10-19/h7-17,26,34H,6H2,1-5H3/t26-/m0/s1.

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

(5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 542.66 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 94481015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).