[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H20N2O8S — CID 126218070

IUPAC[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C21H20N2O8S/c1-4-12(2)30-19(24)11-22-20(25)18(32-21(22)26)10-14-6-8-17(31-14)15-7-5-13(29-3)9-16(15)23(27)28/h5-10,12H,4,11H2,1-3H3/b18-10+/t12-/m1/s1
InChIKeyOMRBXFABYKBMKH-SGEFVQMOSA-N
MW460.46 g/mol
LogP4.24
Rot. Bonds8

About [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126218070) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126218070
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C21H20N2O8S/c1-4-12(2)30-19(24)11-22-20(25)18(32-21(22)26)10-14-6-8-17(31-14)15-7-5-13(29-3)9-16(15)23(27)28/h5-10,12H,4,11H2,1-3H3/b18-10+/t12-/m1/s1
InChIKeyOMRBXFABYKBMKH-SGEFVQMOSA-N
XLogP4.24
TPSA129.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.24
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 [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate 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

[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219998
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281594
2-[(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 23474847
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 18532405
[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126208829
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126232508
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667612
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 56725023
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205726
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220979
[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205327
butyl 2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126224288

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126218070) is [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is OMRBXFABYKBMKH-SGEFVQMOSA-N. The full InChI is InChI=1S/C21H20N2O8S/c1-4-12(2)30-19(24)11-22-20(25)18(32-21(22)26)10-14-6-8-17(31-14)15-7-5-13(29-3)9-16(15)23(27)28/h5-10,12H,4,11H2,1-3H3/b18-10+/t12-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 460.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126218070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).