5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H30N2O7S — CID 5208990

About 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5208990) has the molecular formula C31H30N2O7S and a molecular weight of 574.66 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5208990
• Molecular Formula: C31H30N2O7S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.18
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C31H30N2O7S/c1-5-14-40-20-9-7-8-19(15-20)28(34)26-27(18-10-13-23(37-3)24(16-18)38-4)33(30(36)29(26)35)31-32-22-12-11-21(39-6-2)17-25(22)41-31/h7-13,15-17,27,34H,5-6,14H2,1-4H3
• InChIKey: ANVHSFUUJYYCQY-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 5208990) is 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is ANVHSFUUJYYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7S/c1-5-14-40-20-9-7-8-19(15-20)28(34)26-27(18-10-13-23(37-3)24(16-18)38-4)33(30(36)29(26)35)31-32-22-12-11-21(39-6-2)17-25(22)41-31/h7-13,15-17,27,34H,5-6,14H2,1-4H3.

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

5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 574.66 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5208990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).