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

C20H20N6O4S — CID 172927252

IUPACmethyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(-c3noc(CN4CCCC4)n3)cc2)NC1=O
InChIInChI=1S/C20H20N6O4S/c1-29-17(27)10-15-19(28)23-20(31-15)24-21-11-13-4-6-14(7-5-13)18-22-16(30-25-18)12-26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,24,28)/b15-10+,21-11?
InChIKeyBSZLOQMZZRHDMG-VTHFHNTBSA-N
MW440.49 g/mol
LogP1.94
Rot. Bonds6

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

methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927252) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927252
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC Namemethyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(-c3noc(CN4CCCC4)n3)cc2)NC1=O
InChIInChI=1S/C20H20N6O4S/c1-29-17(27)10-15-19(28)23-20(31-15)24-21-11-13-4-6-14(7-5-13)18-22-16(30-25-18)12-26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,24,28)/b15-10+,21-11?
InChIKeyBSZLOQMZZRHDMG-VTHFHNTBSA-N
XLogP1.94
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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
methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925073
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926974
methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
methyl (2E)-2-[(2Z)-2-[[4-(2,2-difluoroethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926542
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
3-[3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoic acid
CID 172926922
methyl (2E)-2-[(2Z)-4-oxo-2-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172926775
methyl (2E)-2-[(2Z)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 172927252) is methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(-c3noc(CN4CCCC4)n3)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BSZLOQMZZRHDMG-VTHFHNTBSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-29-17(27)10-15-19(28)23-20(31-15)24-21-11-13-4-6-14(7-5-13)18-22-16(30-25-18)12-26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,24,28)/b15-10+,21-11?.
What are the key properties of methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 440.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).