methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H15BrClN3O4S — CID 172926061

About methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926061) has the molecular formula C20H15BrClN3O4S and a molecular weight of 508.78 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 172926061
• Molecular Formula: C20H15BrClN3O4S
• Molecular Weight: 508.78 g/mol
• Exact Mass: 506.97
• IUPAC Name: methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• SMILES: COC(=O)/C=C1/S/C(=N\N=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C20H15BrClN3O4S/c1-28-18(26)9-17-19(27)24-20(30-17)25-23-10-13-8-14(21)4-7-16(13)29-11-12-2-5-15(22)6-3-12/h2-10H,11H2,1H3,(H,24,25,27)/b17-9+,23-10?
• InChIKey: OFXPZZVUMGEICB-SLBZYTGRSA-N
• XLogP: 4.29
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.78
LogP ≤ 5	4.29
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926061) is methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is OFXPZZVUMGEICB-SLBZYTGRSA-N. The full InChI is InChI=1S/C20H15BrClN3O4S/c1-28-18(26)9-17-19(27)24-20(30-17)25-23-10-13-8-14(21)4-7-16(13)29-11-12-2-5-15(22)6-3-12/h2-10H,11H2,1H3,(H,24,25,27)/b17-9+,23-10?.

What are the key properties of methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 508.78 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).