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

C21H17BrClN3O5S — CID 172925194

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

methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925194) has the molecular formula C21H17BrClN3O5S and a molecular weight of 538.81 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 172925194
• Molecular Formula: C21H17BrClN3O5S
• Molecular Weight: 538.81 g/mol
• Exact Mass: 536.98
• IUPAC Name: methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• SMILES: COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC)c(COc3ccc(Br)cc3Cl)c2)NC1=O
• InChI: InChI=1S/C21H17BrClN3O5S/c1-29-16-5-3-12(7-13(16)11-31-17-6-4-14(22)8-15(17)23)10-24-26-21-25-20(28)18(32-21)9-19(27)30-2/h3-10H,11H2,1-2H3,(H,25,26,28)/b18-9+,24-10?
• InChIKey: VVHXNLZHGQNJDX-CKKDWCHUSA-N
• XLogP: 4.30
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.81
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925194) is methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

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

The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC)c(COc3ccc(Br)cc3Cl)c2)NC1=O.

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

The InChIKey is VVHXNLZHGQNJDX-CKKDWCHUSA-N. The full InChI is InChI=1S/C21H17BrClN3O5S/c1-29-16-5-3-12(7-13(16)11-31-17-6-4-14(22)8-15(17)23)10-24-26-21-25-20(28)18(32-21)9-19(27)30-2/h3-10H,11H2,1-2H3,(H,25,26,28)/b18-9+,24-10?.

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

methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 538.81 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).