(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one

C21H14ClN3O5S — CID 137089149

About (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137089149) has the molecular formula C21H14ClN3O5S and a molecular weight of 455.88 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137089149
• Molecular Formula: C21H14ClN3O5S
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.03
• IUPAC Name: (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1
• InChI: InChI=1S/C21H14ClN3O5S/c1-29-18-5-3-2-4-16(18)23-21-24-20(26)19(31-21)11-13-7-9-17(30-13)14-8-6-12(25(27)28)10-15(14)22/h2-11H,1H3,(H,23,24,26)/b19-11-
• InChIKey: CZNIUFAHWZBSPC-ODLFYWEKSA-N
• XLogP: 5.41
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.88
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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 (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137089149) is (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1.

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

The InChIKey is CZNIUFAHWZBSPC-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H14ClN3O5S/c1-29-18-5-3-2-4-16(18)23-21-24-20(26)19(31-21)11-13-7-9-17(30-13)14-8-6-12(25(27)28)10-15(14)22/h2-11H,1H3,(H,23,24,26)/b19-11-.

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

(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 455.88 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137089149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).