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

C30H28N2O8S — CID 98325743

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

(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98325743) has the molecular formula C30H28N2O8S and a molecular weight of 576.63 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98325743
• Molecular Formula: C30H28N2O8S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C30H28N2O8S/c1-15-11-16(7-10-20(15)37-3)26(33)24-25(17-12-21(38-4)28(40-6)22(13-17)39-5)32(29(35)27(24)34)30-31-19-9-8-18(36-2)14-23(19)41-30/h7-14,25,33H,1-6H3/b26-24+/t25-/m0/s1
• InChIKey: RHGCYTDVJKCSHW-IUKMQXEJSA-N
• XLogP: 5.27
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.27
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 (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 98325743) is (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1.

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

The InChIKey is RHGCYTDVJKCSHW-IUKMQXEJSA-N. The full InChI is InChI=1S/C30H28N2O8S/c1-15-11-16(7-10-20(15)37-3)26(33)24-25(17-12-21(38-4)28(40-6)22(13-17)39-5)32(29(35)27(24)34)30-31-19-9-8-18(36-2)14-23(19)41-30/h7-14,25,33H,1-6H3/b26-24+/t25-/m0/s1.

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

(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 576.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98325743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).