2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H14ClN3O7S — CID 126199715

About 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126199715) has the molecular formula C20H14ClN3O7S and a molecular weight of 475.87 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126199715
• Molecular Formula: C20H14ClN3O7S
• Molecular Weight: 475.87 g/mol
• Exact Mass: 475.02
• IUPAC Name: 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H14ClN3O7S/c21-13-3-1-11(7-14(13)24(28)29)8-17-19(26)23(20(27)32-17)10-18(25)22-12-2-4-15-16(9-12)31-6-5-30-15/h1-4,7-9H,5-6,10H2,(H,22,25)/b17-8-
• InChIKey: DSJTYGSOLQGTGM-IUXPMGMMSA-N
• XLogP: 3.69
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.87
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126199715) is 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is DSJTYGSOLQGTGM-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H14ClN3O7S/c21-13-3-1-11(7-14(13)24(28)29)8-17-19(26)23(20(27)32-17)10-18(25)22-12-2-4-15-16(9-12)31-6-5-30-15/h1-4,7-9H,5-6,10H2,(H,22,25)/b17-8-.

What are the key properties of 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 475.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126199715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).