2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C27H23Cl2N3O5S2 — CID 98400953

About 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 98400953) has the molecular formula C27H23Cl2N3O5S2 and a molecular weight of 604.54 g/mol. Its IUPAC name is 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• PubChem CID: 98400953
• Molecular Formula: C27H23Cl2N3O5S2
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.05
• IUPAC Name: 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• SMILES: O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H23Cl2N3O5S2/c28-21-8-6-19(7-9-21)16-24-26(34)32(27(35)38-24)15-14-30-25(33)18-31(17-20-4-2-1-3-5-20)39(36,37)23-12-10-22(29)11-13-23/h1-13,16H,14-15,17-18H2,(H,30,33)/b24-16+
• InChIKey: QFMIDBVZNREWPN-LFVJCYFKSA-N
• XLogP: 5.04
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	5.04
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-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The IUPAC name of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 98400953) is 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

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

The canonical SMILES for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O.

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

The InChIKey is QFMIDBVZNREWPN-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S2/c28-21-8-6-19(7-9-21)16-24-26(34)32(27(35)38-24)15-14-30-25(33)18-31(17-20-4-2-1-3-5-20)39(36,37)23-12-10-22(29)11-13-23/h1-13,16H,14-15,17-18H2,(H,30,33)/b24-16+.

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

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 604.54 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 98400953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).