2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

C12H10N2O6S — CID 4885946

IUPAC2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESO=C(O)CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C12H10N2O6S/c15-8(16)5-14-10(17)9(21-12(14)20)13-7-4-2-1-3-6(7)11(18)19/h1-4,9,13H,5H2,(H,15,16)(H,18,19)
InChIKeyZJJRTEOOOLTFRN-UHFFFAOYSA-N
MW310.29 g/mol
LogP0.90
Rot. Bonds5

About 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (PubChem CID 4885946) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
PubChem CID4885946
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESO=C(O)CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C12H10N2O6S/c15-8(16)5-14-10(17)9(21-12(14)20)13-7-4-2-1-3-6(7)11(18)19/h1-4,9,13H,5H2,(H,15,16)(H,18,19)
InChIKeyZJJRTEOOOLTFRN-UHFFFAOYSA-N
XLogP0.90
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (CID 4885946) is 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is O=C(O)CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The InChIKey is ZJJRTEOOOLTFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c15-8(16)5-14-10(17)9(21-12(14)20)13-7-4-2-1-3-6(7)11(18)19/h1-4,9,13H,5H2,(H,15,16)(H,18,19).
What are the key properties of 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid has a molecular weight of 310.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 4885946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).