(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C30H29N3O4S — CID 108723528

About (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723528) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723528
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)(C)C)cc4s3)C2c2ccccn2)c1
• InChI: InChI=1S/C30H29N3O4S/c1-17(2)37-20-10-8-9-18(15-20)26(34)24-25(22-11-6-7-14-31-22)33(28(36)27(24)35)29-32-21-13-12-19(30(3,4)5)16-23(21)38-29/h6-17,25,34H,1-5H3/b26-24+
• InChIKey: WLDVZPCBZOHQPK-SHHOIMCASA-N
• XLogP: 6.40
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.40
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)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723528) is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)(C)C)cc4s3)C2c2ccccn2)c1.

What is the InChIKey of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is WLDVZPCBZOHQPK-SHHOIMCASA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-17(2)37-20-10-8-9-18(15-20)26(34)24-25(22-11-6-7-14-31-22)33(28(36)27(24)35)29-32-21-13-12-19(30(3,4)5)16-23(21)38-29/h6-17,25,34H,1-5H3/b26-24+.

What are the key properties of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 527.65 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).