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

C15H14N2O6S — CID 124642179

IUPACpropan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H14N2O6S/c1-9(2)23-13(18)8-16-14(19)12(24-15(16)20)7-10-4-3-5-11(6-10)17(21)22/h3-7,9H,8H2,1-2H3/b12-7+
InChIKeyZIALNKQXJRROJY-KPKJPENVSA-N
MW350.35 g/mol
LogP2.58
Rot. Bonds5

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

propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124642179) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124642179
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Namepropan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H14N2O6S/c1-9(2)23-13(18)8-16-14(19)12(24-15(16)20)7-10-4-3-5-11(6-10)17(21)22/h3-7,9H,8H2,1-2H3/b12-7+
InChIKeyZIALNKQXJRROJY-KPKJPENVSA-N
XLogP2.58
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642429
propan-2-yl 2-[(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126113303
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
propan-2-yl 2-[5-[(3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4038084
propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126108340
propan-2-yl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126110929
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642407
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124666053
methyl (2S)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126106630
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 99887355
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124642179) is propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ZIALNKQXJRROJY-KPKJPENVSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-9(2)23-13(18)8-16-14(19)12(24-15(16)20)7-10-4-3-5-11(6-10)17(21)22/h3-7,9H,8H2,1-2H3/b12-7+.
What are the key properties of propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 350.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124642179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).