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

C19H16N4O3S — CID 18842925

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

(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18842925) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18842925
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/c1cccc(C)n1
• InChI: InChI=1S/C19H16N4O3S/c1-3-10-22-18(24)16(12-14-7-5-8-15(11-14)23(25)26)27-19(22)21-17-9-4-6-13(2)20-17/h3-9,11-12H,1,10H2,2H3/b16-12-,21-19+
• InChIKey: MJXCOQYGYNOUNI-ROLOMRMFSA-N
• XLogP: 4.09
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18842925) is (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/c1cccc(C)n1.

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

The InChIKey is MJXCOQYGYNOUNI-ROLOMRMFSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-3-10-22-18(24)16(12-14-7-5-8-15(11-14)23(25)26)27-19(22)21-17-9-4-6-13(2)20-17/h3-9,11-12H,1,10H2,2H3/b16-12-,21-19+.

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

(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 380.43 g/mol, XLogP of 4.09, 5 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-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).