methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C21H18N2O7S — CID 126108974

IUPACmethyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIInChI=1S/C21H18N2O7S/c1-13(20(25)29-2)22-19(24)18(31-21(22)26)11-14-5-9-17(10-6-14)30-12-15-3-7-16(8-4-15)23(27)28/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1
InChIKeyDTDWDJJEZSSYNF-VBEHJTROSA-N
MW442.45 g/mol
LogP3.77
Rot. Bonds7

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

methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126108974) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126108974
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Namemethyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIInChI=1S/C21H18N2O7S/c1-13(20(25)29-2)22-19(24)18(31-21(22)26)11-14-5-9-17(10-6-14)30-12-15-3-7-16(8-4-15)23(27)28/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1
InChIKeyDTDWDJJEZSSYNF-VBEHJTROSA-N
XLogP3.77
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126127480
methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126115253
methyl (2S)-2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126100058
methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126100986
methyl 2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509664
(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126024322
methyl 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5225448
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
butyl 2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126209694
methyl (2S)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126106630
ethyl (2S)-2-[(5E)-5-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126015524
ethyl (2S)-2-[(5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021382

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126108974) is methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is DTDWDJJEZSSYNF-VBEHJTROSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-13(20(25)29-2)22-19(24)18(31-21(22)26)11-14-5-9-17(10-6-14)30-12-15-3-7-16(8-4-15)23(27)28/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 442.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126108974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).