ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C14H16N2O4S — CID 3155753

IUPACethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(Nc2ccc(C)cc2)C1=O
InChIInChI=1S/C14H16N2O4S/c1-3-20-11(17)8-16-13(18)12(21-14(16)19)15-10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3
InChIKeyCLVIQANSXNCLAD-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.99
Rot. Bonds5

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

ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3155753) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID3155753
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(Nc2ccc(C)cc2)C1=O
InChIInChI=1S/C14H16N2O4S/c1-3-20-11(17)8-16-13(18)12(21-14(16)19)15-10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3
InChIKeyCLVIQANSXNCLAD-UHFFFAOYSA-N
XLogP1.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3155753) is ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)SC(Nc2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CLVIQANSXNCLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-20-11(17)8-16-13(18)12(21-14(16)19)15-10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 308.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3155753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).