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

C20H16N4O5S — CID 172926702

IUPACmethyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(-c3ccc(C)cc3)ccc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C20H16N4O5S/c1-12-3-5-13(6-4-12)14-7-8-16(24(27)28)15(9-14)11-21-23-20-22-19(26)17(30-20)10-18(25)29-2/h3-11H,1-2H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyGWSCWDNRKJXNNM-FVMKLKLVSA-N
MW424.44 g/mol
LogP3.18
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926702) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926702
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(-c3ccc(C)cc3)ccc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C20H16N4O5S/c1-12-3-5-13(6-4-12)14-7-8-16(24(27)28)15(9-14)11-21-23-20-22-19(26)17(30-20)10-18(25)29-2/h3-11H,1-2H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyGWSCWDNRKJXNNM-FVMKLKLVSA-N
XLogP3.18
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.18
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(3-cyano-4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926633
methyl (2E)-2-[(2Z)-2-[(2-fluoro-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924467
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
CID 172926727
methyl (2E)-2-[(2Z)-2-[[2-hydroxy-4-(4-methylsulfanylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925634
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926611
methyl (2E)-2-[(2Z)-2-[[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925626
3-[3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoic acid
CID 172926922
methyl (2E)-2-[(2Z)-2-[(2-hydroxy-5-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927253
2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid
CID 172927007

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926702) is methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cc(-c3ccc(C)cc3)ccc2[N+](=O)[O-])NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is GWSCWDNRKJXNNM-FVMKLKLVSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-12-3-5-13(6-4-12)14-7-8-16(24(27)28)15(9-14)11-21-23-20-22-19(26)17(30-20)10-18(25)29-2/h3-11H,1-2H3,(H,22,23,26)/b17-10+,21-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 424.44 g/mol, XLogP of 3.18, 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-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).