2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

C25H17Cl2N3O3S2 — CID 15946751

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 15946751) has the molecular formula C25H17Cl2N3O3S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 15946751
• Molecular Formula: C25H17Cl2N3O3S2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.01
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CSc1nc2ccccc2o1)NN1C(=O)/C(=C/c2cccc(Cl)c2)SC1c1cccc(Cl)c1
• InChI: InChI=1S/C25H17Cl2N3O3S2/c26-17-7-3-5-15(11-17)12-21-23(32)30(24(35-21)16-6-4-8-18(27)13-16)29-22(31)14-34-25-28-19-9-1-2-10-20(19)33-25/h1-13,24H,14H2,(H,29,31)/b21-12-
• InChIKey: HGKXTRXSSOBQJF-MTJSOVHGSA-N
• XLogP: 6.57
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 15946751) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is O=C(CSc1nc2ccccc2o1)NN1C(=O)/C(=C/c2cccc(Cl)c2)SC1c1cccc(Cl)c1.

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

The InChIKey is HGKXTRXSSOBQJF-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H17Cl2N3O3S2/c26-17-7-3-5-15(11-17)12-21-23(32)30(24(35-21)16-6-4-8-18(27)13-16)29-22(31)14-34-25-28-19-9-1-2-10-20(19)33-25/h1-13,24H,14H2,(H,29,31)/b21-12-.

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 542.47 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5Z)-2-(3-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 15946751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).