ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C19H21N3O7S — CID 2925422

IUPACethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H21N3O7S/c1-3-29-18(24)12(2)21-17(23)16(30-19(21)25)11-13-4-5-14(15(10-13)22(26)27)20-6-8-28-9-7-20/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyFUKLAHRSSWALTQ-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.42
Rot. Bonds6

About ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2925422) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2925422
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H21N3O7S/c1-3-29-18(24)12(2)21-17(23)16(30-19(21)25)11-13-4-5-14(15(10-13)22(26)27)20-6-8-28-9-7-20/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyFUKLAHRSSWALTQ-UHFFFAOYSA-N
XLogP2.42
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126159446
methyl (2R)-2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105544
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6274302
(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126027548
ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023597
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
ethyl (2S)-2-[(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126018884
ethyl 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6517648
ethyl 2-[5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924497
ethyl (2R)-2-[(5E)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027576
ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2925422) is ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is FUKLAHRSSWALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-3-29-18(24)12(2)21-17(23)16(30-19(21)25)11-13-4-5-14(15(10-13)22(26)27)20-6-8-28-9-7-20/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 435.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2925422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).