methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C15H12N2O6S — CID 1311888

IUPACmethyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=CC=Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H12N2O6S/c1-23-13(18)9-16-14(19)12(24-15(16)20)8-4-6-10-5-2-3-7-11(10)17(21)22/h2-8H,9H2,1H3
InChIKeyVCUIGJQHTOYFFB-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.36
Rot. Bonds5

About methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1311888) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1311888
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Namemethyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=CC=Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H12N2O6S/c1-23-13(18)9-16-14(19)12(24-15(16)20)8-4-6-10-5-2-3-7-11(10)17(21)22/h2-8H,9H2,1H3
InChIKeyVCUIGJQHTOYFFB-UHFFFAOYSA-N
XLogP2.36
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.36
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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 4320444
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221599
(5Z)-3-(2-methylphenyl)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836701
3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846360
ethyl 2-[(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266769
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
CID 126220162
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2288127
N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1312857
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223451
N-(4-chlorophenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126167137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1311888) is methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=CC=Cc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VCUIGJQHTOYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S/c1-23-13(18)9-16-14(19)12(24-15(16)20)8-4-6-10-5-2-3-7-11(10)17(21)22/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 348.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1311888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).