3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide

C22H21N3O5S — CID 172813578

About 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide

3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 172813578) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
• PubChem CID: 172813578
• Molecular Formula: C22H21N3O5S
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.12
• IUPAC Name: 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21N1C(=O)SCC1C(N)=O
• InChI: InChI=1S/C22H21N3O5S/c1-10(2)11-6-7-12-16(8-11)30-22(29)13-4-3-5-14(23)17(13)18(26)21(12,22)25-15(19(24)27)9-31-20(25)28/h3-8,10,15,29H,9,23H2,1-2H3,(H2,24,27)
• InChIKey: SNAIBTCEFWTAOK-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide (CID 172813578) is 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21N1C(=O)SCC1C(N)=O.

What is the InChIKey of 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?

The InChIKey is SNAIBTCEFWTAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-10(2)11-6-7-12-16(8-11)30-22(29)13-4-3-5-14(23)17(13)18(26)21(12,22)25-15(19(24)27)9-31-20(25)28/h3-8,10,15,29H,9,23H2,1-2H3,(H2,24,27).

What are the key properties of 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide?

3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 172813578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).