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

C13H13NO4S — CID 4737200

IUPACmethyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)CC1SC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C13H13NO4S/c1-8-3-5-9(6-4-8)14-12(16)10(19-13(14)17)7-11(15)18-2/h3-6,10H,7H2,1-2H3
InChIKeyVNGCGPAYYWTZSJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.13
Rot. Bonds3

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

methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 4737200) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID4737200
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)CC1SC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C13H13NO4S/c1-8-3-5-9(6-4-8)14-12(16)10(19-13(14)17)7-11(15)18-2/h3-6,10H,7H2,1-2H3
InChIKeyVNGCGPAYYWTZSJ-UHFFFAOYSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 577835
CID 2826089
CID 2826089
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 2888220
2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 3109982
2-(2,4-Dioxo-3-propyl-thiazolidin-5-yl)-N-p-tolyl-acetamide
CID 3155762
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic Acid
CID 3901348
1-(4-Methylphenyl)-3-sulfanylpyrrolidine-2,5-dione
CID 156015955
Rhodanine, 5-methyl-3-(p-tolyl)-
CID 200417
Rhodanine, 5-ethyl-3-(p-tolyl)-
CID 211717
3-(4-Methylphenyl)-5-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 211718
S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate
CID 2732532
2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-3-(p-tolyl)thiazolidin-5-yl]acetic acid
CID 6479429

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 4737200) is methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is COC(=O)CC1SC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is VNGCGPAYYWTZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8-3-5-9(6-4-8)14-12(16)10(19-13(14)17)7-11(15)18-2/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 279.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 4737200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).