(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H24N2O7S — CID 58365363

About (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 58365363) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 58365363
• Molecular Formula: C28H24N2O7S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.13
• IUPAC Name: (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2OCCO)cc1
• InChI: InChI=1S/C28H24N2O7S/c1-35-17-9-7-16(8-10-17)25(32)23-24(19-5-3-4-6-21(19)37-14-13-31)30(27(34)26(23)33)28-29-20-12-11-18(36-2)15-22(20)38-28/h3-12,15,24,31-32H,13-14H2,1-2H3/b25-23-
• InChIKey: BPJNRWSFUAVUOH-BZZOAKBMSA-N
• XLogP: 4.31
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.31
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-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 58365363) is (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2OCCO)cc1.

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

The InChIKey is BPJNRWSFUAVUOH-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-35-17-9-7-16(8-10-17)25(32)23-24(19-5-3-4-6-21(19)37-14-13-31)30(27(34)26(23)33)28-29-20-12-11-18(36-2)15-22(20)38-28/h3-12,15,24,31-32H,13-14H2,1-2H3/b25-23-.

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

(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 532.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 58365363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).