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

C29H26N2O8S — CID 5118483

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5118483) has the molecular formula C29H26N2O8S and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5118483
• Molecular Formula: C29H26N2O8S
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.14
• IUPAC Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H26N2O8S/c1-35-17-8-6-7-15(11-17)25(32)23-24(16-12-20(37-3)27(39-5)21(13-16)38-4)31(28(34)26(23)33)29-30-19-10-9-18(36-2)14-22(19)40-29/h6-14,24,32H,1-5H3
• InChIKey: BSUXDHOEUVGGHW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 5118483) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2cc(OC)c(OC)c(OC)c2)c1.

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

The InChIKey is BSUXDHOEUVGGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O8S/c1-35-17-8-6-7-15(11-17)25(32)23-24(16-12-20(37-3)27(39-5)21(13-16)38-4)31(28(34)26(23)33)29-30-19-10-9-18(36-2)14-22(19)40-29/h6-14,24,32H,1-5H3.

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 562.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5118483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).