methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H17N3O5S2 — CID 172926611

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2S(=O)(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C20H17N3O5S2/c1-13-7-9-15(10-8-13)30(26,27)17-6-4-3-5-14(17)12-21-23-20-22-19(25)16(29-20)11-18(24)28-2/h3-12H,1-2H3,(H,22,23,25)/b16-11+,21-12?
InChIKeyPXDOZUIXUPSRIM-WNRROJSISA-N
MW443.51 g/mol
LogP2.44
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926611) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926611
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2S(=O)(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C20H17N3O5S2/c1-13-7-9-15(10-8-13)30(26,27)17-6-4-3-5-14(17)12-21-23-20-22-19(25)16(29-20)11-18(24)28-2/h3-12H,1-2H3,(H,22,23,25)/b16-11+,21-12?
InChIKeyPXDOZUIXUPSRIM-WNRROJSISA-N
XLogP2.44
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[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
2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid
CID 172927007
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
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-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
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)-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
methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926611) is methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccccc2S(=O)(=O)c2ccc(C)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is PXDOZUIXUPSRIM-WNRROJSISA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-13-7-9-15(10-8-13)30(26,27)17-6-4-3-5-14(17)12-21-23-20-22-19(25)16(29-20)11-18(24)28-2/h3-12H,1-2H3,(H,22,23,25)/b16-11+,21-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 443.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).