methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C13H11NO4S — CID 6202342

IUPACmethyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C13H11NO4S/c1-18-11(15)8-14-12(16)10(19-13(14)17)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7-
InChIKeyPSVPTTHFBSONFR-YFHOEESVSA-N
MW277.30 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6202342) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6202342
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namemethyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C13H11NO4S/c1-18-11(15)8-14-12(16)10(19-13(14)17)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7-
InChIKeyPSVPTTHFBSONFR-YFHOEESVSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6202342) is methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is PSVPTTHFBSONFR-YFHOEESVSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-11(15)8-14-12(16)10(19-13(14)17)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7-.
What are the key properties of methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 277.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6202342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).