(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C19H16ClN3O5S — CID 135438949

About (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135438949) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135438949
• Molecular Formula: C19H16ClN3O5S
• Molecular Weight: 433.87 g/mol
• Exact Mass: 433.05
• IUPAC Name: (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C19H16ClN3O5S/c1-10-4-5-12(8-13(10)20)21-19-22-18(24)17(29-19)7-11-6-15(27-2)16(28-3)9-14(11)23(25)26/h4-9H,1-3H3,(H,21,22,24)/b17-7-
• InChIKey: GJZHVYXXDYXZKP-IDUWFGFVSA-N
• XLogP: 4.47
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.87
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135438949) is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c([N+](=O)[O-])cc1OC.

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

The InChIKey is GJZHVYXXDYXZKP-IDUWFGFVSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-10-4-5-12(8-13(10)20)21-19-22-18(24)17(29-19)7-11-6-15(27-2)16(28-3)9-14(11)23(25)26/h4-9H,1-3H3,(H,21,22,24)/b17-7-.

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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 433.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135438949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).