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

C14H16N2O4S — CID 7162198

IUPACethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S[C@H](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/t12-/m0/s1
InChIKeyCLVIQANSXNCLAD-LBPRGKRZSA-N
MW308.36 g/mol
LogP1.99
Rot. Bonds5

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

ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 7162198) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID7162198
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S[C@H](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/t12-/m0/s1
InChIKeyCLVIQANSXNCLAD-LBPRGKRZSA-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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Related Compounds

2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 7162240
2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2049934
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
(5R)-5-(4-ethoxyanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1380334
(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
CID 51566651
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048
4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 1380331
ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate
CID 12802325
ethyl 3-(4-methylanilino)propanoate
CID 23052674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 7162198) is ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S[C@H](Nc2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CLVIQANSXNCLAD-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5S)-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-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 7162198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).