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

C22H15ClN4O4S — CID 18843913

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

(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18843913) has the molecular formula C22H15ClN4O4S and a molecular weight of 466.91 g/mol. Its IUPAC name is (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18843913
• Molecular Formula: C22H15ClN4O4S
• Molecular Weight: 466.91 g/mol
• Exact Mass: 466.05
• IUPAC Name: (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccncc1Cl
• InChI: InChI=1S/C22H15ClN4O4S/c1-2-11-26-21(28)20(32-22(26)25-17-9-10-24-13-16(17)23)12-14-7-8-19(31-14)15-5-3-4-6-18(15)27(29)30/h2-10,12-13H,1,11H2/b20-12+,25-22-
• InChIKey: GRNWOBVPCVYFIH-DSEZMCGYSA-N
• XLogP: 5.69
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.91
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18843913) is (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccncc1Cl.

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

The InChIKey is GRNWOBVPCVYFIH-DSEZMCGYSA-N. The full InChI is InChI=1S/C22H15ClN4O4S/c1-2-11-26-21(28)20(32-22(26)25-17-9-10-24-13-16(17)23)12-14-7-8-19(31-14)15-5-3-4-6-18(15)27(29)30/h2-10,12-13H,1,11H2/b20-12+,25-22-.

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

(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 466.91 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).