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

C20H12Cl3N3O2S — CID 18843704

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

(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 18843704) has the molecular formula C20H12Cl3N3O2S and a molecular weight of 464.76 g/mol. Its IUPAC name is (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 18843704
• Molecular Formula: C20H12Cl3N3O2S
• Molecular Weight: 464.76 g/mol
• Exact Mass: 462.97
• IUPAC Name: (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccncc1Cl
• InChI: InChI=1S/C20H12Cl3N3O2S/c1-26-19(27)18(29-20(26)25-16-6-7-24-10-15(16)23)9-12-3-5-17(28-12)13-8-11(21)2-4-14(13)22/h2-10H,1H3/b18-9+,25-20-
• InChIKey: RRVDXOIPSQHZHQ-OKUHCJQTSA-N
• XLogP: 6.54
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 18843704) is (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccncc1Cl.

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

The InChIKey is RRVDXOIPSQHZHQ-OKUHCJQTSA-N. The full InChI is InChI=1S/C20H12Cl3N3O2S/c1-26-19(27)18(29-20(26)25-16-6-7-24-10-15(16)23)9-12-3-5-17(28-12)13-8-11(21)2-4-14(13)22/h2-10H,1H3/b18-9+,25-20-.

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

(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 464.76 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).