(5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H14N4O4S3 — CID 137036173

About (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137036173) has the molecular formula C22H14N4O4S3 and a molecular weight of 494.58 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137036173
• Molecular Formula: C22H14N4O4S3
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.02
• IUPAC Name: (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)o3)S2)cc1
• InChI: InChI=1S/C22H14N4O4S3/c1-12-2-4-13(5-3-12)23-21-25-20(27)18(31-21)11-15-7-9-19(30-15)33-22-24-16-8-6-14(26(28)29)10-17(16)32-22/h2-11H,1H3,(H,23,25,27)/b18-11-
• InChIKey: UXXRRYFOZONDRE-WQRHYEAKSA-N
• XLogP: 6.15
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137036173) is (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)o3)S2)cc1.

What is the InChIKey of (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is UXXRRYFOZONDRE-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14N4O4S3/c1-12-2-4-13(5-3-12)23-21-25-20(27)18(31-21)11-15-7-9-19(30-15)33-22-24-16-8-6-14(26(28)29)10-17(16)32-22/h2-11H,1H3,(H,23,25,27)/b18-11-.

What are the key properties of (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 494.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).