N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H15ClN4O6S — CID 126213989

About N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126213989) has the molecular formula C23H15ClN4O6S and a molecular weight of 510.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126213989
• Molecular Formula: C23H15ClN4O6S
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C23H15ClN4O6S/c24-15-2-1-3-16(11-15)26-20(29)13-27-22(30)19(35-23(27)31)10-14-4-7-18(8-5-14)34-21-9-6-17(12-25-21)28(32)33/h1-12H,13H2,(H,26,29)/b19-10-
• InChIKey: ZTRBCYMERMIGII-GRSHGNNSSA-N
• XLogP: 5.11
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	5.11
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 N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126213989) is N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ZTRBCYMERMIGII-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H15ClN4O6S/c24-15-2-1-3-16(11-15)26-20(29)13-27-22(30)19(35-23(27)31)10-14-4-7-18(8-5-14)34-21-9-6-17(12-25-21)28(32)33/h1-12H,13H2,(H,26,29)/b19-10-.

What are the key properties of N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 510.92 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126213989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).