ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

C20H20N2O4S — CID 5093271

IUPACethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2SC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-4-26-19(24)14-6-8-15(9-7-14)21-17-18(23)22(20(25)27-17)16-10-5-12(2)13(3)11-16/h5-11,17,21H,4H2,1-3H3
InChIKeyFLGNJBOXOOVVNX-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.12
Rot. Bonds5

About ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 5093271) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID5093271
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2SC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-4-26-19(24)14-6-8-15(9-7-14)21-17-18(23)22(20(25)27-17)16-10-5-12(2)13(3)11-16/h5-11,17,21H,4H2,1-3H3
InChIKeyFLGNJBOXOOVVNX-UHFFFAOYSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Butyl 4-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 1915327
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
Methyl 4-{3-[(2-amino-3-ethoxy-3-oxopropyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate
CID 661740
Ethyl 4-(3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(4-fluorophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-YL)benzoate
CID 4027768
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
Benzyl 2-{[4-(methoxycarbonyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
CID 4281974
Methyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 2863741
Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate
CID 3735070
4-[2-(2,4-Dioxo-thiazolidin-3-yl)-acetylamino]-benzoic acid methyl ester
CID 648832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (CID 5093271) is ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is CCOC(=O)c1ccc(NC2SC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is FLGNJBOXOOVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-26-19(24)14-6-8-15(9-7-14)21-17-18(23)22(20(25)27-17)16-10-5-12(2)13(3)11-16/h5-11,17,21H,4H2,1-3H3.
What are the key properties of ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 5093271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).