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

C29H26N2O5S — CID 98378405

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

(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98378405) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98378405
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C29H26N2O5S/c1-16(2)17-5-7-18(8-6-17)25-24(26(32)19-9-11-20(35-3)12-10-19)27(33)28(34)31(25)29-30-22-14-13-21(36-4)15-23(22)37-29/h5-16,25,32H,1-4H3/b26-24+/t25-/m0/s1
• InChIKey: OFKUGTQSEKNOPM-IUKMQXEJSA-N
• XLogP: 6.06
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98378405) is (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is OFKUGTQSEKNOPM-IUKMQXEJSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-16(2)17-5-7-18(8-6-17)25-24(26(32)19-9-11-20(35-3)12-10-19)27(33)28(34)31(25)29-30-22-14-13-21(36-4)15-23(22)37-29/h5-16,25,32H,1-4H3/b26-24+/t25-/m0/s1.

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

(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.60 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98378405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).