S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate

C25H17Cl2N3O2S3 — CID 11203754

About S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate

S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate (PubChem CID 11203754) has the molecular formula C25H17Cl2N3O2S3 and a molecular weight of 558.54 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate.

Molecular Properties

• Compound Name: S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
• PubChem CID: 11203754
• Molecular Formula: C25H17Cl2N3O2S3
• Molecular Weight: 558.54 g/mol
• Exact Mass: 556.99
• IUPAC Name: S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
• SMILES: O=C(CNN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1c1ccc(Cl)cc1)Sc1nc2ccccc2s1
• InChI: InChI=1S/C25H17Cl2N3O2S3/c26-17-9-5-15(6-10-17)13-21-23(32)30(24(33-21)16-7-11-18(27)12-8-16)28-14-22(31)35-25-29-19-3-1-2-4-20(19)34-25/h1-13,24,28H,14H2/b21-13+
• InChIKey: JHGMLGMIOUGWMU-FYJGNVAPSA-N
• XLogP: 7.04
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?

The IUPAC name of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate (CID 11203754) is S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate.

What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?

The canonical SMILES for S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate is O=C(CNN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1c1ccc(Cl)cc1)Sc1nc2ccccc2s1.

What is the InChIKey of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?

The InChIKey is JHGMLGMIOUGWMU-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2S3/c26-17-9-5-15(6-10-17)13-21-23(32)30(24(33-21)16-7-11-18(27)12-8-16)28-14-22(31)35-25-29-19-3-1-2-4-20(19)34-25/h1-13,24,28H,14H2/b21-13+.

What are the key properties of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?

S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate has a molecular weight of 558.54 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate is sourced from PubChem (CID 11203754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).