methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H16Cl2N2O4S — CID 4161531

About methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4161531) has the molecular formula C22H16Cl2N2O4S and a molecular weight of 475.35 g/mol. Its IUPAC name is methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4161531
• Molecular Formula: C22H16Cl2N2O4S
• Molecular Weight: 475.35 g/mol
• Exact Mass: 474.02
• IUPAC Name: methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: C#CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl
• InChI: InChI=1S/C22H16Cl2N2O4S/c1-4-9-30-19-16(23)10-13(11-17(19)24)12-18-20(27)26(2)22(31-18)25-15-7-5-14(6-8-15)21(28)29-3/h1,5-8,10-12H,9H2,2-3H3/b18-12?,25-22+
• InChIKey: VSLNGBCPKOHOAQ-DAWRCBQTSA-N
• XLogP: 5.03
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4161531) is methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is C#CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl.

What is the InChIKey of methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is VSLNGBCPKOHOAQ-DAWRCBQTSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4S/c1-4-9-30-19-16(23)10-13(11-17(19)24)12-18-20(27)26(2)22(31-18)25-15-7-5-14(6-8-15)21(28)29-3/h1,5-8,10-12H,9H2,2-3H3/b18-12?,25-22+.

What are the key properties of methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 475.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4161531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).