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

C18H20N4O4S — CID 172924795

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2CN2CCOCC2)NC1=O
InChIInChI=1S/C18H20N4O4S/c1-25-16(23)10-15-17(24)20-18(27-15)21-19-11-13-4-2-3-5-14(13)12-22-6-8-26-9-7-22/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24)/b15-10+,19-11?
InChIKeyKPCTYLLQDVZXHV-HFXXVTMISA-N
MW388.45 g/mol
LogP1.13
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924795) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924795
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2CN2CCOCC2)NC1=O
InChIInChI=1S/C18H20N4O4S/c1-25-16(23)10-15-17(24)20-18(27-15)21-19-11-13-4-2-3-5-14(13)12-22-6-8-26-9-7-22/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24)/b15-10+,19-11?
InChIKeyKPCTYLLQDVZXHV-HFXXVTMISA-N
XLogP1.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[2-[(dipropylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925017
methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926333
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
methyl (2E)-2-[(2Z)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926248
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
CID 172927227
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926872
methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925570
methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926029
methyl (2E)-2-[(2Z)-2-[[2-(cyclopropylmethoxymethyl)-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925119

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924795) is methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccccc2CN2CCOCC2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is KPCTYLLQDVZXHV-HFXXVTMISA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-25-16(23)10-15-17(24)20-18(27-15)21-19-11-13-4-2-3-5-14(13)12-22-6-8-26-9-7-22/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24)/b15-10+,19-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 388.45 g/mol, XLogP of 1.13, 5 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-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).