N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H15Cl2N3O5S2 — CID 126169663

About N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126169663) has the molecular formula C24H15Cl2N3O5S2 and a molecular weight of 560.44 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126169663
• Molecular Formula: C24H15Cl2N3O5S2
• Molecular Weight: 560.44 g/mol
• Exact Mass: 558.98
• IUPAC Name: N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl2N3O5S2/c25-15-2-6-17(7-3-15)27-22(30)13-28-23(31)21(36-24(28)32)12-14-1-10-20(19(11-14)29(33)34)35-18-8-4-16(26)5-9-18/h1-12H,13H2,(H,27,30)/b21-12-
• InChIKey: QREOBFPNDSIYGO-MTJSOVHGSA-N
• XLogP: 6.73
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126169663) is N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1.

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

The InChIKey is QREOBFPNDSIYGO-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H15Cl2N3O5S2/c25-15-2-6-17(7-3-15)27-22(30)13-28-23(31)21(36-24(28)32)12-14-1-10-20(19(11-14)29(33)34)35-18-8-4-16(26)5-9-18/h1-12H,13H2,(H,27,30)/b21-12-.

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

N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 560.44 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126169663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).