methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C21H19N7O4S — CID 172927256

About methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927256) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 172927256
• Molecular Formula: C21H19N7O4S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.12
• IUPAC Name: methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• SMILES: CCc1nccn1Cc1nc(-c2cccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)c2)no1
• InChI: InChI=1S/C21H19N7O4S/c1-3-16-22-7-8-28(16)12-17-24-19(27-32-17)14-6-4-5-13(9-14)11-23-26-21-25-20(30)15(33-21)10-18(29)31-2/h4-11H,3,12H2,1-2H3,(H,25,26,30)/b15-10+,23-11?
• InChIKey: WVLYVEPIEFVMIO-AOXSVMFBSA-N
• XLogP: 2.15
• TPSA: 136.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172927256) is methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

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

The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCc1nccn1Cc1nc(-c2cccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)c2)no1.

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

The InChIKey is WVLYVEPIEFVMIO-AOXSVMFBSA-N. The full InChI is InChI=1S/C21H19N7O4S/c1-3-16-22-7-8-28(16)12-17-24-19(27-32-17)14-6-4-5-13(9-14)11-23-26-21-25-20(30)15(33-21)10-18(29)31-2/h4-11H,3,12H2,1-2H3,(H,25,26,30)/b15-10+,23-11?.

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

methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 465.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).