(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one

C22H16N4O3S — CID 18843028

About (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one

(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18843028) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18843028
• Molecular Formula: C22H16N4O3S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.09
• IUPAC Name: (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(/N=C2/S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2c2ccccc2)n1
• InChI: InChI=1S/C22H16N4O3S/c1-15-7-5-12-20(23-15)24-22-25(17-9-3-2-4-10-17)21(27)19(30-22)14-16-8-6-11-18(13-16)26(28)29/h2-14H,1H3/b19-14-,24-22+
• InChIKey: DCFRBDKRDRIGEL-TWBIDLLHSA-N
• XLogP: 5.11
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 18843028) is (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2c2ccccc2)n1.

What is the InChIKey of (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is DCFRBDKRDRIGEL-TWBIDLLHSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-15-7-5-12-20(23-15)24-22-25(17-9-3-2-4-10-17)21(27)19(30-22)14-16-8-6-11-18(13-16)26(28)29/h2-14H,1H3/b19-14-,24-22+.

What are the key properties of (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 416.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).