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

C20H16N4O6S — CID 172926936

IUPACmethyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C20H16N4O6S/c1-29-18(25)10-17-19(26)22-20(31-17)23-21-11-14-7-8-16(15(9-14)24(27)28)30-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyKKEXMJDABPRRDA-FVMKLKLVSA-N
MW440.44 g/mol
LogP2.78
Rot. Bonds7

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

methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926936) has the molecular formula C20H16N4O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926936
Molecular FormulaC20H16N4O6S
Molecular Weight440.44 g/mol
Exact Mass440.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C20H16N4O6S/c1-29-18(25)10-17-19(26)22-20(31-17)23-21-11-14-7-8-16(15(9-14)24(27)28)30-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyKKEXMJDABPRRDA-FVMKLKLVSA-N
XLogP2.78
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.78
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': '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-[(3-cyano-4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926633
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[4-[(2,3-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925063
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925437
(5E)-2-(4-methoxyphenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137051085
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
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-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925513
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] propanoate
CID 172926134
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)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926936) is methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is KKEXMJDABPRRDA-FVMKLKLVSA-N. The full InChI is InChI=1S/C20H16N4O6S/c1-29-18(25)10-17-19(26)22-20(31-17)23-21-11-14-7-8-16(15(9-14)24(27)28)30-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,26)/b17-10+,21-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 440.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).