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

C15H14BrN3O6S — CID 172927245

IUPACmethyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(Br)c(OC)c(OC)c2O)NC1=O
InChIInChI=1S/C15H14BrN3O6S/c1-23-10(20)5-9-14(22)18-15(26-9)19-17-6-7-4-8(16)12(24-2)13(25-3)11(7)21/h4-6,21H,1-3H3,(H,18,19,22)/b9-5+,17-6?
InChIKeyPVADSEFLZLVDCK-CXRGATACSA-N
MW444.26 g/mol
LogP1.78
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927245) has the molecular formula C15H14BrN3O6S and a molecular weight of 444.26 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927245
Molecular FormulaC15H14BrN3O6S
Molecular Weight444.26 g/mol
Exact Mass442.98
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(Br)c(OC)c(OC)c2O)NC1=O
InChIInChI=1S/C15H14BrN3O6S/c1-23-10(20)5-9-14(22)18-15(26-9)19-17-6-7-4-8(16)12(24-2)13(25-3)11(7)21/h4-6,21H,1-3H3,(H,18,19,22)/b9-5+,17-6?
InChIKeyPVADSEFLZLVDCK-CXRGATACSA-N
XLogP1.78
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834
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-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925832
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925481
methyl (2E)-2-[(2Z)-2-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
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-[(3,5-dibromo-2-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926441
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
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-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925506

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172927245) is methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cc(Br)c(OC)c(OC)c2O)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is PVADSEFLZLVDCK-CXRGATACSA-N. The full InChI is InChI=1S/C15H14BrN3O6S/c1-23-10(20)5-9-14(22)18-15(26-9)19-17-6-7-4-8(16)12(24-2)13(25-3)11(7)21/h4-6,21H,1-3H3,(H,18,19,22)/b9-5+,17-6?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 444.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).