2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C20H15N3O7S — CID 126357328

About 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126357328) has the molecular formula C20H15N3O7S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126357328
• Molecular Formula: C20H15N3O7S
• Molecular Weight: 441.42 g/mol
• Exact Mass: 441.06
• IUPAC Name: 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C20H15N3O7S/c21-18(25)11-30-15-7-1-12(2-8-15)9-17-19(26)22(20(27)31-17)10-16(24)13-3-5-14(6-4-13)23(28)29/h1-9H,10-11H2,(H2,21,25)/b17-9-
• InChIKey: XCGZQOXWEPMICV-MFOYZWKCSA-N
• XLogP: 2.38
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.42
LogP ≤ 5	2.38
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-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126357328) is 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is XCGZQOXWEPMICV-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15N3O7S/c21-18(25)11-30-15-7-1-12(2-8-15)9-17-19(26)22(20(27)31-17)10-16(24)13-3-5-14(6-4-13)23(28)29/h1-9H,10-11H2,(H2,21,25)/b17-9-.

What are the key properties of 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 441.42 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126357328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).