(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C29H23BrN2O7S — CID 51048227

About (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 51048227) has the molecular formula C29H23BrN2O7S and a molecular weight of 623.48 g/mol. Its IUPAC name is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 51048227
• Molecular Formula: C29H23BrN2O7S
• Molecular Weight: 623.48 g/mol
• Exact Mass: 622.04
• IUPAC Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CC(C)O5)C3c3cc(Br)c(O)c(OC)c3)sc2c1
• InChI: InChI=1S/C29H23BrN2O7S/c1-13-8-15-9-14(4-7-20(15)39-13)25(33)23-24(16-10-18(30)26(34)21(11-16)38-3)32(28(36)27(23)35)29-31-19-6-5-17(37-2)12-22(19)40-29/h4-7,9-13,24,33-34H,8H2,1-3H3/b25-23-
• InChIKey: DXVHJJDRGKOWGR-BZZOAKBMSA-N
• XLogP: 5.73
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 51048227) is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CC(C)O5)C3c3cc(Br)c(O)c(OC)c3)sc2c1.

What is the InChIKey of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is DXVHJJDRGKOWGR-BZZOAKBMSA-N. The full InChI is InChI=1S/C29H23BrN2O7S/c1-13-8-15-9-14(4-7-20(15)39-13)25(33)23-24(16-10-18(30)26(34)21(11-16)38-3)32(28(36)27(23)35)29-31-19-6-5-17(37-2)12-22(19)40-29/h4-7,9-13,24,33-34H,8H2,1-3H3/b25-23-.

What are the key properties of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 623.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 51048227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).