(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C31H26N2O5S — CID 98191914

About (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98191914) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98191914
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C31H26N2O5S/c1-4-12-37-22-7-5-6-19(16-22)27-26(28(34)20-9-11-24-21(15-20)14-18(3)38-24)29(35)30(36)33(27)31-32-23-10-8-17(2)13-25(23)39-31/h4-11,13,15-16,18,27,34H,1,12,14H2,2-3H3/b28-26+/t18-,27+/m0/s1
• InChIKey: ZVSOOXGVXUUVFR-NSOCNUKWSA-N
• XLogP: 6.12
• 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	538.63
LogP ≤ 5	6.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 98191914) is (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

What is the InChIKey of (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZVSOOXGVXUUVFR-NSOCNUKWSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-4-12-37-22-7-5-6-19(16-22)27-26(28(34)20-9-11-24-21(15-20)14-18(3)38-24)29(35)30(36)33(27)31-32-23-10-8-17(2)13-25(23)39-31/h4-11,13,15-16,18,27,34H,1,12,14H2,2-3H3/b28-26+/t18-,27+/m0/s1.

What are the key properties of (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98191914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).