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

C16H16N2O6S — CID 126221599

IUPAC2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H16N2O6S/c1-10(2)9-24-14(19)8-17-15(20)13(25-16(17)21)7-11-5-3-4-6-12(11)18(22)23/h3-7,10H,8-9H2,1-2H3/b13-7+
InChIKeyXWAILQJRKXRCMP-NTUHNPAUSA-N
MW364.38 g/mol
LogP2.83
Rot. Bonds6

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

2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126221599) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126221599
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H16N2O6S/c1-10(2)9-24-14(19)8-17-15(20)13(25-16(17)21)7-11-5-3-4-6-12(11)18(22)23/h3-7,10H,8-9H2,1-2H3/b13-7+
InChIKeyXWAILQJRKXRCMP-NTUHNPAUSA-N
XLogP2.83
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.83
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

ethyl 2-[(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266769
propyl 2-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4227304
2-methylpropyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216421
2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6534264
methyl (2R)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126102518
2-methylpropyl 2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209110
2-methylpropyl 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182301
2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214117
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223451
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825
methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311888
N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1312857

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126221599) is 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is XWAILQJRKXRCMP-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-10(2)9-24-14(19)8-17-15(20)13(25-16(17)21)7-11-5-3-4-6-12(11)18(22)23/h3-7,10H,8-9H2,1-2H3/b13-7+.
What are the key properties of 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 364.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126221599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).