2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C24H16N4O4S2 — CID 4710060

About 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 4710060) has the molecular formula C24H16N4O4S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 4710060
• Molecular Formula: C24H16N4O4S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.06
• IUPAC Name: 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=Nc1nc2ccccc2s1
• InChI: InChI=1S/C24H16N4O4S2/c1-2-12-27-22(29)21(34-24(27)26-23-25-18-8-3-4-9-20(18)33-23)14-17-10-11-19(32-17)15-6-5-7-16(13-15)28(30)31/h2-11,13-14H,1,12H2
• InChIKey: SDHIJPOHRITFSW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 4710060) is 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=Nc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is SDHIJPOHRITFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4S2/c1-2-12-27-22(29)21(34-24(27)26-23-25-18-8-3-4-9-20(18)33-23)14-17-10-11-19(32-17)15-6-5-7-16(13-15)28(30)31/h2-11,13-14H,1,12H2.

What are the key properties of 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 488.55 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4710060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).