2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C12H11N3O3S — CID 168574425

IUPAC2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1C=NN=C1NC(=O)CS1)OCO2
InChIInChI=1S/C12H11N3O3S/c1-7-2-9-10(18-6-17-9)3-8(7)4-13-15-12-14-11(16)5-19-12/h2-4H,5-6H2,1H3,(H,14,15,16)
InChIKeyRNCGJRMYYFZDOF-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.28
Rot. Bonds2

About 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574425) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574425
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1C=NN=C1NC(=O)CS1)OCO2
InChIInChI=1S/C12H11N3O3S/c1-7-2-9-10(18-6-17-9)3-8(7)4-13-15-12-14-11(16)5-19-12/h2-4H,5-6H2,1H3,(H,14,15,16)
InChIKeyRNCGJRMYYFZDOF-UHFFFAOYSA-N
XLogP1.28
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(E)-(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135666878
(2Z)-2-[(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135892890
2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574449
(2Z)-2-[(Z)-(1,3-dimethylpyrazol-4-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135995765
2-[(2-methyl-4-piperidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576217
(2E)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135890207
2-[(3,5-dibromo-2-hydroxy-4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573853
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362
2-[(2,3-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576171
2-[[2-(5-methylthiophen-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576530
2-[(4-ethyl-2-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574383
[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
CID 168574608

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574425) is 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1cc2c(cc1C=NN=C1NC(=O)CS1)OCO2.
What is the InChIKey of 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is RNCGJRMYYFZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-2-9-10(18-6-17-9)3-8(7)4-13-15-12-14-11(16)5-19-12/h2-4H,5-6H2,1H3,(H,14,15,16).
What are the key properties of 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 277.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).