methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate

C19H14N2O7S — CID 162657840

IUPACmethyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O7S/c1-27-18(23)13-5-2-11(3-6-13)10-28-15-7-4-12(8-14(15)21(25)26)9-16-17(22)20-19(24)29-16/h2-9H,10H2,1H3,(H,20,22,24)/b16-9-
InChIKeyYMRSGIFRCOKELP-SXGWCWSVSA-N
MW414.40 g/mol
LogP3.28
Rot. Bonds6

About methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate

methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate (PubChem CID 162657840) has the molecular formula C19H14N2O7S and a molecular weight of 414.40 g/mol. Its IUPAC name is methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate
PubChem CID162657840
Molecular FormulaC19H14N2O7S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Namemethyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O7S/c1-27-18(23)13-5-2-11(3-6-13)10-28-15-7-4-12(8-14(15)21(25)26)9-16-17(22)20-19(24)29-16/h2-9H,10H2,1H3,(H,20,22,24)/b16-9-
InChIKeyYMRSGIFRCOKELP-SXGWCWSVSA-N
XLogP3.28
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate
CID 11582785
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
(5E)-2-(4-methoxyphenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137051085
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871837
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 159529420
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
2-[(5E)-5-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18532717
methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926936
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate (CID 162657840) is methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate?
The InChIKey is YMRSGIFRCOKELP-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14N2O7S/c1-27-18(23)13-5-2-11(3-6-13)10-28-15-7-4-12(8-14(15)21(25)26)9-16-17(22)20-19(24)29-16/h2-9H,10H2,1H3,(H,20,22,24)/b16-9-.
What are the key properties of methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate?
methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate has a molecular weight of 414.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate is sourced from PubChem (CID 162657840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).