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

C19H14N2O8S — CID 11582785

IUPACmethyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O8S/c1-27-15-7-10(8-16-17(22)20-19(24)30-16)3-5-14(15)29-13-6-4-11(18(23)28-2)9-12(13)21(25)26/h3-9H,1-2H3,(H,20,22,24)/b16-8-
InChIKeyULYXEPBWPBZBRQ-PXNMLYILSA-N
MW430.39 g/mol
LogP3.51
Rot. Bonds6

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

methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate (PubChem CID 11582785) has the molecular formula C19H14N2O8S and a molecular weight of 430.39 g/mol. Its IUPAC name is methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate
PubChem CID11582785
Molecular FormulaC19H14N2O8S
Molecular Weight430.39 g/mol
Exact Mass430.05
IUPAC Namemethyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O8S/c1-27-15-7-10(8-16-17(22)20-19(24)30-16)3-5-14(15)29-13-6-4-11(18(23)28-2)9-12(13)21(25)26/h3-9H,1-2H3,(H,20,22,24)/b16-8-
InChIKeyULYXEPBWPBZBRQ-PXNMLYILSA-N
XLogP3.51
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyphenoxy]-3-nitrobenzoate with MolForge

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Related Compounds

methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate
CID 162657840
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73026655
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135627982
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6524395
(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87380939
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate (CID 11582785) is methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate is COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate?
The InChIKey is ULYXEPBWPBZBRQ-PXNMLYILSA-N. The full InChI is InChI=1S/C19H14N2O8S/c1-27-15-7-10(8-16-17(22)20-19(24)30-16)3-5-14(15)29-13-6-4-11(18(23)28-2)9-12(13)21(25)26/h3-9H,1-2H3,(H,20,22,24)/b16-8-.
What are the key properties of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate?
methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate has a molecular weight of 430.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxyphenoxy]-3-nitrobenzoate is sourced from PubChem (CID 11582785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).