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

C25H18IN3O5S2 — CID 126354215

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

N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126354215) has the molecular formula C25H18IN3O5S2 and a molecular weight of 631.47 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126354215
• Molecular Formula: C25H18IN3O5S2
• Molecular Weight: 631.47 g/mol
• Exact Mass: 630.97
• IUPAC Name: N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(I)cc4)C3=O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H18IN3O5S2/c1-15-2-9-19(10-3-15)35-21-11-4-16(12-20(21)29(33)34)13-22-24(31)28(25(32)36-22)14-23(30)27-18-7-5-17(26)6-8-18/h2-13H,14H2,1H3,(H,27,30)/b22-13-
• InChIKey: SKDOESGQIPOSKX-XKZIYDEJSA-N
• XLogP: 6.33
• 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	631.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126354215) is N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(I)cc4)C3=O)cc2[N+](=O)[O-])cc1.

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

The InChIKey is SKDOESGQIPOSKX-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18IN3O5S2/c1-15-2-9-19(10-3-15)35-21-11-4-16(12-20(21)29(33)34)13-22-24(31)28(25(32)36-22)14-23(30)27-18-7-5-17(26)6-8-18/h2-13H,14H2,1H3,(H,27,30)/b22-13-.

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

N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 631.47 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126354215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).