methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C21H17N3O6S — CID 172926992

IUPACmethyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc3c(cc2-c2ccc(OC)cc2)OCO3)NC1=O
InChIInChI=1S/C21H17N3O6S/c1-27-14-5-3-12(4-6-14)15-8-17-16(29-11-30-17)7-13(15)10-22-24-21-23-20(26)18(31-21)9-19(25)28-2/h3-10H,11H2,1-2H3,(H,23,24,26)/b18-9+,22-10?
InChIKeyWDOBIWFPMUXNRS-UYPHFLHSSA-N
MW439.45 g/mol
LogP2.70
Rot. Bonds5

About methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926992) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926992
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc3c(cc2-c2ccc(OC)cc2)OCO3)NC1=O
InChIInChI=1S/C21H17N3O6S/c1-27-14-5-3-12(4-6-14)15-8-17-16(29-11-30-17)7-13(15)10-22-24-21-23-20(26)18(31-21)9-19(25)28-2/h3-10H,11H2,1-2H3,(H,23,24,26)/b18-9+,22-10?
InChIKeyWDOBIWFPMUXNRS-UYPHFLHSSA-N
XLogP2.70
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(6-chloro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926248
methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927247
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-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
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-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
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-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924395
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924363
methyl (2E)-2-[(2Z)-4-oxo-2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924532

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926992) is methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cc3c(cc2-c2ccc(OC)cc2)OCO3)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WDOBIWFPMUXNRS-UYPHFLHSSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-27-14-5-3-12(4-6-14)15-8-17-16(29-11-30-17)7-13(15)10-22-24-21-23-20(26)18(31-21)9-19(25)28-2/h3-10H,11H2,1-2H3,(H,23,24,26)/b18-9+,22-10?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 439.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).