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

C20H17N3O4S2 — CID 172925634

IUPACmethyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(-c3ccc(SC)cc3)cc2O)NC1=O
InChIInChI=1S/C20H17N3O4S2/c1-27-18(25)10-17-19(26)22-20(29-17)23-21-11-14-4-3-13(9-16(14)24)12-5-7-15(28-2)8-6-12/h3-11,24H,1-2H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyFPHRURBRDAXMJD-FVMKLKLVSA-N
MW427.51 g/mol
LogP3.39
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925634) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925634
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(-c3ccc(SC)cc3)cc2O)NC1=O
InChIInChI=1S/C20H17N3O4S2/c1-27-18(25)10-17-19(26)22-20(29-17)23-21-11-14-4-3-13(9-16(14)24)12-5-7-15(28-2)8-6-12/h3-11,24H,1-2H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyFPHRURBRDAXMJD-FVMKLKLVSA-N
XLogP3.39
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(3,5-dichlorophenyl)-2-hydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925626
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[(4-fluoro-2-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924781
methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926702
methyl (2E)-2-[(2Z)-2-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
methyl (2E)-2-[(2Z)-2-[(2-hydroxy-5-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927253
methyl (2E)-2-[(2Z)-2-[[4-(difluoromethoxy)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924708
methyl (2E)-2-[(2Z)-2-[(5-cyclopropyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926863
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927129
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
methyl (2E)-2-[(2Z)-2-[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925634) is methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(-c3ccc(SC)cc3)cc2O)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is FPHRURBRDAXMJD-FVMKLKLVSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-27-18(25)10-17-19(26)22-20(29-17)23-21-11-14-4-3-13(9-16(14)24)12-5-7-15(28-2)8-6-12/h3-11,24H,1-2H3,(H,22,23,26)/b17-10+,21-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 427.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).