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

C17H12N2O8S — CID 3887482

IUPACmethyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(O)ccc3[N+](=O)[O-])C2=O)o1
InChIInChI=1S/C17H12N2O8S/c1-26-16(22)13-5-3-11(27-13)8-18-15(21)14(28-17(18)23)7-9-6-10(20)2-4-12(9)19(24)25/h2-7,20H,8H2,1H3
InChIKeySXZIWYNSNLWLSW-UHFFFAOYSA-N
MW404.36 g/mol
LogP2.92
Rot. Bonds5

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

methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 3887482) has the molecular formula C17H12N2O8S and a molecular weight of 404.36 g/mol. Its IUPAC name is methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID3887482
Molecular FormulaC17H12N2O8S
Molecular Weight404.36 g/mol
Exact Mass404.03
IUPAC Namemethyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(O)ccc3[N+](=O)[O-])C2=O)o1
InChIInChI=1S/C17H12N2O8S/c1-26-16(22)13-5-3-11(27-13)8-18-15(21)14(28-17(18)23)7-9-6-10(20)2-4-12(9)19(24)25/h2-7,20H,8H2,1H3
InChIKeySXZIWYNSNLWLSW-UHFFFAOYSA-N
XLogP2.92
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.92
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'}

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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
methyl 5-[[5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5152749
methyl 5-[[(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392435
methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4234259
methyl 5-[[5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3938977
methyl 5-[[5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3271865
methyl 5-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392494
methyl 5-[[(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6173332
methyl 5-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4560794
methyl 5-[[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3501628
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 3887482) is methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(O)ccc3[N+](=O)[O-])C2=O)o1.
What is the InChIKey of methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is SXZIWYNSNLWLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8S/c1-26-16(22)13-5-3-11(27-13)8-18-15(21)14(28-17(18)23)7-9-6-10(20)2-4-12(9)19(24)25/h2-7,20H,8H2,1H3.
What are the key properties of methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 404.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3887482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).