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

C11H10N2O4S — CID 1359843

IUPACmethyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C11H10N2O4S/c1-17-10(15)6-2-4-7(5-3-6)12-9-8(14)13-11(16)18-9/h2-5,9,12H,1H3,(H,13,14,16)/t9-/m0/s1
InChIKeyORKJQPIUBQIRGY-VIFPVBQESA-N
MW266.28 g/mol
LogP1.19
Rot. Bonds3

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

methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 1359843) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID1359843
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Namemethyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C11H10N2O4S/c1-17-10(15)6-2-4-7(5-3-6)12-9-8(14)13-11(16)18-9/h2-5,9,12H,1H3,(H,13,14,16)/t9-/m0/s1
InChIKeyORKJQPIUBQIRGY-VIFPVBQESA-N
XLogP1.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 2863954
methyl 4-[(2-oxo-1,3-dihydroindol-3-yl)amino]benzoate
CID 43139137
(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione
CID 7085157
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162222
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(1-methoxypyrrolidin-3-yl)amino]benzoate
CID 162523165
CID 159177716
CID 159177716
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (CID 1359843) is methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is COC(=O)c1ccc(N[C@H]2SC(=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is ORKJQPIUBQIRGY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-17-10(15)6-2-4-7(5-3-6)12-9-8(14)13-11(16)18-9/h2-5,9,12H,1H3,(H,13,14,16)/t9-/m0/s1.
What are the key properties of methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 266.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 1359843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).