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

C22H14Cl3N3O3S2 — CID 18808515

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

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 18808515) has the molecular formula C22H14Cl3N3O3S2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 18808515
• Molecular Formula: C22H14Cl3N3O3S2
• Molecular Weight: 538.87 g/mol
• Exact Mass: 536.95
• IUPAC Name: 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C22H14Cl3N3O3S2/c23-14-4-1-12(2-5-14)9-18-20(30)28(22(31)33-18)11-19(29)27-21-26-10-15(32-21)7-13-3-6-16(24)17(25)8-13/h1-6,8-10H,7,11H2,(H,26,27,29)/b18-9-
• InChIKey: SBJNKXKOHRCFPL-NVMNQCDNSA-N
• XLogP: 6.37
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	6.37
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 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 18808515) is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1.

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

The InChIKey is SBJNKXKOHRCFPL-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H14Cl3N3O3S2/c23-14-4-1-12(2-5-14)9-18-20(30)28(22(31)33-18)11-19(29)27-21-26-10-15(32-21)7-13-3-6-16(24)17(25)8-13/h1-6,8-10H,7,11H2,(H,26,27,29)/b18-9-.

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

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 538.87 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18808515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).