methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C24H18N2O8S — CID 4234259

IUPACmethyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)o1
InChIInChI=1S/C24H18N2O8S/c1-32-23(28)20-10-9-19(34-20)13-25-22(27)21(35-24(25)29)12-15-5-7-18(8-6-15)33-14-16-3-2-4-17(11-16)26(30)31/h2-12H,13-14H2,1H3
InChIKeyQZFISKKUEZEASY-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.79
Rot. Bonds8

About methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4234259) has the molecular formula C24H18N2O8S and a molecular weight of 494.48 g/mol. Its IUPAC name is methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID4234259
Molecular FormulaC24H18N2O8S
Molecular Weight494.48 g/mol
Exact Mass494.08
IUPAC Namemethyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)o1
InChIInChI=1S/C24H18N2O8S/c1-32-23(28)20-10-9-19(34-20)13-25-22(27)21(35-24(25)29)12-15-5-7-18(8-6-15)33-14-16-3-2-4-17(11-16)26(30)31/h2-12H,13-14H2,1H3
InChIKeyQZFISKKUEZEASY-UHFFFAOYSA-N
XLogP4.79
TPSA129.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 5-[[5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3398702
methyl 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6377209
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126107082
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126242279
methyl 5-[[(5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126388887
methyl 5-[[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4275248
(5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126061701
methyl 5-[[(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126391745
methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3887482
(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126024322
methyl 5-[[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124549239
methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392044

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4234259) is methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)o1.
What is the InChIKey of methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is QZFISKKUEZEASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O8S/c1-32-23(28)20-10-9-19(34-20)13-25-22(27)21(35-24(25)29)12-15-5-7-18(8-6-15)33-14-16-3-2-4-17(11-16)26(30)31/h2-12H,13-14H2,1H3.
What are the key properties of methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 494.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4234259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).