methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C26H20Cl2N2O4S — CID 21228403

About methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 21228403) has the molecular formula C26H20Cl2N2O4S and a molecular weight of 527.43 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 21228403
• Molecular Formula: C26H20Cl2N2O4S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.05
• IUPAC Name: methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C26H20Cl2N2O4S/c1-30-24(31)23(35-26(30)29-20-10-6-18(7-11-20)25(32)33-2)14-17-5-12-22(21(28)13-17)34-15-16-3-8-19(27)9-4-16/h3-14H,15H2,1-2H3/b23-14-,29-26+
• InChIKey: QFRKURMICUAYBV-FIXHLOAWSA-N
• XLogP: 6.59
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	6.59
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 21228403) is methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)C(=O)N2C)cc1.

What is the InChIKey of methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is QFRKURMICUAYBV-FIXHLOAWSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S/c1-30-24(31)23(35-26(30)29-20-10-6-18(7-11-20)25(32)33-2)14-17-5-12-22(21(28)13-17)34-15-16-3-8-19(27)9-4-16/h3-14H,15H2,1-2H3/b23-14-,29-26+.

What are the key properties of methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 527.43 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 21228403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).