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

C20H18N2O7S — CID 126219998

IUPAC[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-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(-c3cccc([N+](=O)[O-])c3)o2)C1=O
InChIInChI=1S/C20H18N2O7S/c1-3-12(2)28-18(23)11-21-19(24)17(30-20(21)25)10-15-7-8-16(29-15)13-5-4-6-14(9-13)22(26)27/h4-10,12H,3,11H2,1-2H3/b17-10+/t12-/m1/s1
InChIKeyVFCXNKROELNFJW-YXHQGMJNSA-N
MW430.44 g/mol
LogP4.23
Rot. Bonds7

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

[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126219998) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126219998
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-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(-c3cccc([N+](=O)[O-])c3)o2)C1=O
InChIInChI=1S/C20H18N2O7S/c1-3-12(2)28-18(23)11-21-19(24)17(30-20(21)25)10-15-7-8-16(29-15)13-5-4-6-14(9-13)22(26)27/h4-10,12H,3,11H2,1-2H3/b17-10+/t12-/m1/s1
InChIKeyVFCXNKROELNFJW-YXHQGMJNSA-N
XLogP4.23
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.23
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

[(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
[(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
[(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
[(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
4-[5-[(Z)-[3-[2-[(2R)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126220095
ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 126220345
propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228017
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126346739
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126362994
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 5455300
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663997
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-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-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126219998) is [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-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-(3-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-(3-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(-c3cccc([N+](=O)[O-])c3)o2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VFCXNKROELNFJW-YXHQGMJNSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-3-12(2)28-18(23)11-21-19(24)17(30-20(21)25)10-15-7-8-16(29-15)13-5-4-6-14(9-13)22(26)27/h4-10,12H,3,11H2,1-2H3/b17-10+/t12-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 430.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126219998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).