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

C30H28N2O8S — CID 7897180

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

(5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 7897180) has the molecular formula C30H28N2O8S and a molecular weight of 576.63 g/mol. Its IUPAC name is (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 7897180
• Molecular Formula: C30H28N2O8S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(OC)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C30H28N2O8S/c1-6-40-19-11-12-20-23(15-19)41-30(31-20)32-25(17-13-21(37-3)28(39-5)22(14-17)38-4)24(27(34)29(32)35)26(33)16-7-9-18(36-2)10-8-16/h7-15,25,33H,6H2,1-5H3/t25-/m0/s1
• InChIKey: COAGWBOSTLUZHQ-VWLOTQADSA-N
• XLogP: 5.36
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.36
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 (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 7897180) is (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(OC)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1.

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

The InChIKey is COAGWBOSTLUZHQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28N2O8S/c1-6-40-19-11-12-20-23(15-19)41-30(31-20)32-25(17-13-21(37-3)28(39-5)22(14-17)38-4)24(27(34)29(32)35)26(33)16-7-9-18(36-2)10-8-16/h7-15,25,33H,6H2,1-5H3/t25-/m0/s1.

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

(5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 576.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7897180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).