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

C22H14Cl2N2O3S3 — CID 126028766

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

N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126028766) has the molecular formula C22H14Cl2N2O3S3 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126028766
• Molecular Formula: C22H14Cl2N2O3S3
• Molecular Weight: 521.47 g/mol
• Exact Mass: 519.95
• IUPAC Name: N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H14Cl2N2O3S3/c23-13-1-5-15(6-2-13)25-19(27)12-26-21(28)18(32-22(26)29)11-17-9-10-20(31-17)30-16-7-3-14(24)4-8-16/h1-11H,12H2,(H,25,27)/b18-11-
• InChIKey: HZXXCRAOUPXSQJ-WQRHYEAKSA-N
• XLogP: 6.88
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126028766) is N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)Nc1ccc(Cl)cc1.

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

The InChIKey is HZXXCRAOUPXSQJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3S3/c23-13-1-5-15(6-2-13)25-19(27)12-26-21(28)18(32-22(26)29)11-17-9-10-20(31-17)30-16-7-3-14(24)4-8-16/h1-11H,12H2,(H,25,27)/b18-11-.

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

N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 521.47 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126028766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).