(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C13H12N2O5S — CID 661448

IUPAC(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N2O5S/c1-7(16)14-8-2-4-9(5-3-8)20-11(17)6-10-12(18)15-13(19)21-10/h2-5,10H,6H2,1H3,(H,14,16)(H,15,18,19)
InChIKeyNJMPCMBAQQCJGR-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.29
Rot. Bonds4

About (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 661448) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID661448
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N2O5S/c1-7(16)14-8-2-4-9(5-3-8)20-11(17)6-10-12(18)15-13(19)21-10/h2-5,10H,6H2,1H3,(H,14,16)(H,15,18,19)
InChIKeyNJMPCMBAQQCJGR-UHFFFAOYSA-N
XLogP1.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diacetamate
CID 17499
Ncx-701
CID 6918532
4-[(4-Ethoxyphenyl)amino]-4-oxobutanoic acid
CID 307455
Ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
CID 2872840
CID 2872840
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methoxyphenyl)acetamide
CID 2892994
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] acetate
CID 817953
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] 2-methylprop-2-enoate
CID 764987
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
Paracetamol cysteine
CID 6453578
N-Acetylmethionine 4-(acetylamino)phenyl ester
CID 10041933
4-[(4-Isopropoxyphenyl)amino]-4-oxobutanoic acid
CID 731115

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 661448) is (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is CC(=O)Nc1ccc(OC(=O)CC2SC(=O)NC2=O)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is NJMPCMBAQQCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-7(16)14-8-2-4-9(5-3-8)20-11(17)6-10-12(18)15-13(19)21-10/h2-5,10H,6H2,1H3,(H,14,16)(H,15,18,19).
What are the key properties of (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
(4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 308.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 661448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).