ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C13H12N2O7S — CID 126023597

IUPACethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C13H12N2O7S/c1-3-21-12(17)7(2)14-11(16)9(23-13(14)18)6-8-4-5-10(22-8)15(19)20/h4-7H,3H2,1-2H3/b9-6+/t7-/m0/s1
InChIKeyUVHSDZPBTZKHCV-QCCBYXMRSA-N
MW340.31 g/mol
LogP2.18
Rot. Bonds5

About ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126023597) has the molecular formula C13H12N2O7S and a molecular weight of 340.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126023597
Molecular FormulaC13H12N2O7S
Molecular Weight340.31 g/mol
Exact Mass340.04
IUPAC Nameethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C13H12N2O7S/c1-3-21-12(17)7(2)14-11(16)9(23-13(14)18)6-8-4-5-10(22-8)15(19)20/h4-7H,3H2,1-2H3/b9-6+/t7-/m0/s1
InChIKeyUVHSDZPBTZKHCV-QCCBYXMRSA-N
XLogP2.18
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.18
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

(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
ethyl 2-[5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924497
ethyl 4-[5-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 11836990
(5Z)-3-ethyl-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23274908
2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126018534
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683
ethyl (2S)-2-[(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126018884
ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126016075
ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2925422
(5Z)-3-(4-hydroxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142611766
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 21231482

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126023597) is ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is UVHSDZPBTZKHCV-QCCBYXMRSA-N. The full InChI is InChI=1S/C13H12N2O7S/c1-3-21-12(17)7(2)14-11(16)9(23-13(14)18)6-8-4-5-10(22-8)15(19)20/h4-7H,3H2,1-2H3/b9-6+/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 340.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126023597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).