ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C20H17N3O7S — CID 2924650

IUPACethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
InChIInChI=1S/C20H17N3O7S/c1-3-29-19(25)12(2)22-18(24)16(31-20(22)26)10-13-4-7-15(8-5-13)30-17-9-6-14(11-21-17)23(27)28/h4-12H,3H2,1-2H3
InChIKeyVFEPDMNFSDESNF-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2924650) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2924650
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Nameethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
InChIInChI=1S/C20H17N3O7S/c1-3-29-19(25)12(2)22-18(24)16(31-20(22)26)10-13-4-7-15(8-5-13)30-17-9-6-14(11-21-17)23(27)28/h4-12H,3H2,1-2H3
InChIKeyVFEPDMNFSDESNF-UHFFFAOYSA-N
XLogP3.77
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.77
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'}

Analyze ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509664
propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6002079
N-(2-methylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126205471
N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126201639
methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126108974
5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 2925588
ethyl (2S)-2-[(5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021382
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 22305068
propyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126202510
(5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126206098
5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3984250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2924650) is ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O.
What is the InChIKey of ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is VFEPDMNFSDESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-3-29-19(25)12(2)22-18(24)16(31-20(22)26)10-13-4-7-15(8-5-13)30-17-9-6-14(11-21-17)23(27)28/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 443.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2924650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).