2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

C14H13N2O6S- — CID 7162240

IUPAC2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCCOC(=O)CN1C(=O)S[C@H](Nc2ccccc2C(=O)[O-])C1=O
InChIInChI=1S/C14H14N2O6S/c1-2-22-10(17)7-16-12(18)11(23-14(16)21)15-9-6-4-3-5-8(9)13(19)20/h3-6,11,15H,2,7H2,1H3,(H,19,20)/p-1/t11-/m0/s1
InChIKeyBZAYRWKOJBITLY-NSHDSACASA-M
MW337.33 g/mol
LogP0.05
Rot. Bonds6

About 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 7162240) has the molecular formula C14H13N2O6S- and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Name2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID7162240
Molecular FormulaC14H13N2O6S-
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCCOC(=O)CN1C(=O)S[C@H](Nc2ccccc2C(=O)[O-])C1=O
InChIInChI=1S/C14H14N2O6S/c1-2-22-10(17)7-16-12(18)11(23-14(16)21)15-9-6-4-3-5-8(9)13(19)20/h3-6,11,15H,2,7H2,1H3,(H,19,20)/p-1/t11-/m0/s1
InChIKeyBZAYRWKOJBITLY-NSHDSACASA-M
XLogP0.05
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7162198
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
CID 2001632
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7315669
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate
CID 67232936
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
ethyl 2-[[2-(ethylamino)benzoyl]amino]acetate
CID 55177471
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (CID 7162240) is 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is CCOC(=O)CN1C(=O)S[C@H](Nc2ccccc2C(=O)[O-])C1=O.
What is the InChIKey of 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is BZAYRWKOJBITLY-NSHDSACASA-M. The full InChI is InChI=1S/C14H14N2O6S/c1-2-22-10(17)7-16-12(18)11(23-14(16)21)15-9-6-4-3-5-8(9)13(19)20/h3-6,11,15H,2,7H2,1H3,(H,19,20)/p-1/t11-/m0/s1.
What are the key properties of 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 337.33 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 7162240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).