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

C24H21IN2O5S — CID 3472701

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

methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3472701) has the molecular formula C24H21IN2O5S and a molecular weight of 576.41 g/mol. Its IUPAC name is methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3472701
• Molecular Formula: C24H21IN2O5S
• Molecular Weight: 576.41 g/mol
• Exact Mass: 576.02
• IUPAC Name: methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: C#CCOc1c(I)cc(C=C2S/C(=N\c3cccc(C(=O)OC)c3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C24H21IN2O5S/c1-5-10-32-21-18(25)11-15(12-19(21)30-3)13-20-22(28)27(6-2)24(33-20)26-17-9-7-8-16(14-17)23(29)31-4/h1,7-9,11-14H,6,10H2,2-4H3/b20-13?,26-24-
• InChIKey: ZASQYHSSGGCZCT-MYMCYTLDSA-N
• XLogP: 4.72
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3472701) is methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is C#CCOc1c(I)cc(C=C2S/C(=N\c3cccc(C(=O)OC)c3)N(CC)C2=O)cc1OC.

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

The InChIKey is ZASQYHSSGGCZCT-MYMCYTLDSA-N. The full InChI is InChI=1S/C24H21IN2O5S/c1-5-10-32-21-18(25)11-15(12-19(21)30-3)13-20-22(28)27(6-2)24(33-20)26-17-9-7-8-16(14-17)23(29)31-4/h1,7-9,11-14H,6,10H2,2-4H3/b20-13?,26-24-.

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

methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 576.41 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3472701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).