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

C17H19N3O5S — CID 4713579

IUPAC3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCC(=O)O)S/C1=N\c1ccc(O)cc1
InChIInChI=1S/C17H19N3O5S/c1-2-9-20-16(25)13(10-14(22)18-8-7-15(23)24)26-17(20)19-11-3-5-12(21)6-4-11/h2-6,13,21H,1,7-10H2,(H,18,22)(H,23,24)/b19-17-
InChIKeyWSSFOOPMFYYPLK-ZPHPHTNESA-N
MW377.42 g/mol
LogP1.49
Rot. Bonds8

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

3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 4713579) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID4713579
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCC(=O)O)S/C1=N\c1ccc(O)cc1
InChIInChI=1S/C17H19N3O5S/c1-2-9-20-16(25)13(10-14(22)18-8-7-15(23)24)26-17(20)19-11-3-5-12(21)6-4-11/h2-6,13,21H,1,7-10H2,(H,18,22)(H,23,24)/b19-17-
InChIKeyWSSFOOPMFYYPLK-ZPHPHTNESA-N
XLogP1.49
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 4713579) is 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is C=CCN1C(=O)C(CC(=O)NCCC(=O)O)S/C1=N\c1ccc(O)cc1.
What is the InChIKey of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is WSSFOOPMFYYPLK-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-2-9-20-16(25)13(10-14(22)18-8-7-15(23)24)26-17(20)19-11-3-5-12(21)6-4-11/h2-6,13,21H,1,7-10H2,(H,18,22)(H,23,24)/b19-17-.
What are the key properties of 3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
3-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 377.42 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 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-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 4713579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).