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

C14H15N3O5S — CID 135417455

IUPAC3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC1S/C(=N/c2ccc(O)cc2)NC1=O
InChIInChI=1S/C14H15N3O5S/c18-9-3-1-8(2-4-9)16-14-17-13(22)10(23-14)7-11(19)15-6-5-12(20)21/h1-4,10,18H,5-7H2,(H,15,19)(H,20,21)(H,16,17,22)
InChIKeyQJVWNENZVKBHQZ-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.59
Rot. Bonds6

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

3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 135417455) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID135417455
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC1S/C(=N/c2ccc(O)cc2)NC1=O
InChIInChI=1S/C14H15N3O5S/c18-9-3-1-8(2-4-9)16-14-17-13(22)10(23-14)7-11(19)15-6-5-12(20)21/h1-4,10,18H,5-7H2,(H,15,19)(H,20,21)(H,16,17,22)
InChIKeyQJVWNENZVKBHQZ-UHFFFAOYSA-N
XLogP0.59
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-{(2E)-2-[(4-hydroxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}-N-phenylacetamide
CID 135520999
{2-[(4-Hydroxyphenyl)(methyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
CID 2893049
2-[(4-hydroxyphenyl)amino]-1,3-thiazol-4(5H)-one
CID 135435921
[2-(4-Hydroxy-phenylimino)-4-oxo-thiazolidin-5-yl]-acetic acid
CID 135412572
methyl {(4Z)-4-[(4-hydroxyphenyl)imino]-2-oxo-1,3-thiazolidin-5-yl}acetate
CID 135473525
3-Allyl-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
CID 1230260
N-(4-fluorophenyl)-2-{(2E)-4-hydroxy-2-[(4-hydroxyphenyl)imino]-2,5-dihydro-1,3-thiazol-5-yl}acetamide
CID 135478175
2-{3-allyl-2-[(4-hydroxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}-N-(4-fluorophenyl)acetamide
CID 2937326
{2-[(3-Hydroxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135435959
(E)-2-(3-allyl-2-((4-hydroxyphenyl)imino)-4-oxothiazolidin-5-yl)-N-phenylacetamide
CID 3817207
5-Carboxymethyl-2-(4-methoxyphenylamino)-thiazole-4(5h)-one
CID 135836309
5-{2-[(4-Hydroxyphenyl)(methyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-1,3-thiazolidine-2,4-dione
CID 2898023

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 135417455) is 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CC1S/C(=N/c2ccc(O)cc2)NC1=O.
What is the InChIKey of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is QJVWNENZVKBHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c18-9-3-1-8(2-4-9)16-14-17-13(22)10(23-14)7-11(19)15-6-5-12(20)21/h1-4,10,18H,5-7H2,(H,15,19)(H,20,21)(H,16,17,22).
What are the key properties of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 337.36 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 135417455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).