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

C18H18N4O5S — CID 172926333

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(C(=O)N3CCOCC3)cc2)NC1=O
InChIInChI=1S/C18H18N4O5S/c1-26-15(23)10-14-16(24)20-18(28-14)21-19-11-12-2-4-13(5-3-12)17(25)22-6-8-27-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)/b14-10+,19-11?
InChIKeyOEXGHKNVPLMUHO-YLCOBTLKSA-N
MW402.43 g/mol
LogP0.77
Rot. Bonds4

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

methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926333) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926333
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(C(=O)N3CCOCC3)cc2)NC1=O
InChIInChI=1S/C18H18N4O5S/c1-26-15(23)10-14-16(24)20-18(28-14)21-19-11-12-2-4-13(5-3-12)17(25)22-6-8-27-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)/b14-10+,19-11?
InChIKeyOEXGHKNVPLMUHO-YLCOBTLKSA-N
XLogP0.77
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.77
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-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
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-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926623
methyl (2E)-2-[(2Z)-2-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924779
methyl (2E)-2-[(2Z)-2-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924795
methyl (2E)-2-[(2Z)-2-[[4-(1,1-difluoroethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927289
methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
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-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557
methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925073

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926333) is methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(C(=O)N3CCOCC3)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is OEXGHKNVPLMUHO-YLCOBTLKSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-26-15(23)10-14-16(24)20-18(28-14)21-19-11-12-2-4-13(5-3-12)17(25)22-6-8-27-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)/b14-10+,19-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 402.43 g/mol, XLogP of 0.77, 4 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-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).