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

C12H9N2O5S- — CID 6982475

IUPAC4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESO=C(C[C@H]1SC(=O)NC1=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C12H10N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/p-1/t8-/m1/s1
InChIKeyYKMDEODOBUIMAW-MRVPVSSYSA-M
MW293.28 g/mol
LogP-0.27
Rot. Bonds4

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

4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 6982475) has the molecular formula C12H9N2O5S- and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID6982475
Molecular FormulaC12H9N2O5S-
Molecular Weight293.28 g/mol
Exact Mass293.02
IUPAC Name4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESO=C(C[C@H]1SC(=O)NC1=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C12H10N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/p-1/t8-/m1/s1
InChIKeyYKMDEODOBUIMAW-MRVPVSSYSA-M
XLogP-0.27
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.27
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

2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 2135569
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 2888220
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135759847
4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135816491
4-[[2-[(2E,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659655
2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxyphenyl)acetamide
CID 7066089
N-(4-chlorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220255
N-(4-chlorophenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020224
2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(2-hydroxyphenyl)acetamide
CID 1213000
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 25220247
4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135703936

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 6982475) is 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is O=C(C[C@H]1SC(=O)NC1=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is YKMDEODOBUIMAW-MRVPVSSYSA-M. The full InChI is InChI=1S/C12H10N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/p-1/t8-/m1/s1.
What are the key properties of 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 293.28 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 6982475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).