methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C16H17N3O6S — CID 135495921

IUPACmethyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(=NN=Cc2cc(OC)c(OC)c(OC)c2)NC1=O
InChIInChI=1S/C16H17N3O6S/c1-22-10-5-9(6-11(23-2)14(10)25-4)8-17-19-16-18-15(21)12(26-16)7-13(20)24-3/h5-8H,1-4H3,(H,18,19,21)
InChIKeyVOURGIHSXLVWSS-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135495921) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135495921
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Namemethyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(=NN=Cc2cc(OC)c(OC)c(OC)c2)NC1=O
InChIInChI=1S/C16H17N3O6S/c1-22-10-5-9(6-11(23-2)14(10)25-4)8-17-19-16-18-15(21)12(26-16)7-13(20)24-3/h5-8H,1-4H3,(H,18,19,21)
InChIKeyVOURGIHSXLVWSS-UHFFFAOYSA-N
XLogP1.32
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.32
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

[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172926919
2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 172925853
methyl (2E)-2-[(2Z)-2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925673
methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925840
methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925500
methyl (2E)-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925734
methyl (2E)-2-[(2Z)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924363
methyl (2E)-2-[(2Z)-2-[[4-methoxy-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926983
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925664
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-[(3-chloro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 135495921) is methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1SC(=NN=Cc2cc(OC)c(OC)c(OC)c2)NC1=O.
What is the InChIKey of methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is VOURGIHSXLVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-22-10-5-9(6-11(23-2)14(10)25-4)8-17-19-16-18-15(21)12(26-16)7-13(20)24-3/h5-8H,1-4H3,(H,18,19,21).
What are the key properties of methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 379.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135495921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).