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

C23H17ClN4O4S — CID 18843402

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

(5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18843402) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18843402
• Molecular Formula: C23H17ClN4O4S
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.07
• IUPAC Name: (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N\c1cccnc1Cl
• InChI: InChI=1S/C23H17ClN4O4S/c1-3-11-27-22(29)20(33-23(27)26-17-5-4-10-25-21(17)24)13-15-7-9-19(32-15)16-8-6-14(2)12-18(16)28(30)31/h3-10,12-13H,1,11H2,2H3/b20-13+,26-23-
• InChIKey: OOTGFXTWMMWRPC-VOYPSTMSSA-N
• XLogP: 6.00
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18843402) is (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N\c1cccnc1Cl.

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

The InChIKey is OOTGFXTWMMWRPC-VOYPSTMSSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c1-3-11-27-22(29)20(33-23(27)26-17-5-4-10-25-21(17)24)13-15-7-9-19(32-15)16-8-6-14(2)12-18(16)28(30)31/h3-10,12-13H,1,11H2,2H3/b20-13+,26-23-.

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

(5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 480.93 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(2-chloro-3-pyridinyl)imino]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).