2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid

C13H13N3O5S — CID 135417451

IUPAC2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1S/C(=N/c2ccc(O)cc2)NC1=O
InChIInChI=1S/C13H13N3O5S/c17-8-3-1-7(2-4-8)15-13-16-12(21)9(22-13)5-10(18)14-6-11(19)20/h1-4,9,17H,5-6H2,(H,14,18)(H,19,20)(H,15,16,21)
InChIKeyMOLROIYWWWFMHU-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.20
Rot. Bonds5

About 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid

2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid (PubChem CID 135417451) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
PubChem CID135417451
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1S/C(=N/c2ccc(O)cc2)NC1=O
InChIInChI=1S/C13H13N3O5S/c17-8-3-1-7(2-4-8)15-13-16-12(21)9(22-13)5-10(18)14-6-11(19)20/h1-4,9,17H,5-6H2,(H,14,18)(H,19,20)(H,15,16,21)
InChIKeyMOLROIYWWWFMHU-UHFFFAOYSA-N
XLogP0.20
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid (CID 135417451) is 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CC1S/C(=N/c2ccc(O)cc2)NC1=O.
What is the InChIKey of 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The InChIKey is MOLROIYWWWFMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c17-8-3-1-7(2-4-8)15-13-16-12(21)9(22-13)5-10(18)14-6-11(19)20/h1-4,9,17H,5-6H2,(H,14,18)(H,19,20)(H,15,16,21).
What are the key properties of 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid has a molecular weight of 323.33 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 135417451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).