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

C14H14N2O4S — CID 5182151

IUPAC2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N/c1cccc(O)c1
InChIInChI=1S/C14H14N2O4S/c1-2-6-16-13(20)11(8-12(18)19)21-14(16)15-9-4-3-5-10(17)7-9/h2-5,7,11,17H,1,6,8H2,(H,18,19)/b15-14+
InChIKeyNGEBCYWUKGCGCQ-CCEZHUSRSA-N
MW306.34 g/mol
LogP1.98
Rot. Bonds5

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

2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 5182151) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID5182151
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N/c1cccc(O)c1
InChIInChI=1S/C14H14N2O4S/c1-2-6-16-13(20)11(8-12(18)19)21-14(16)15-9-4-3-5-10(17)7-9/h2-5,7,11,17H,1,6,8H2,(H,18,19)/b15-14+
InChIKeyNGEBCYWUKGCGCQ-CCEZHUSRSA-N
XLogP1.98
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 5121673
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2363185
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 7176491
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42990803
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
2-[2-(3-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dichlorophenyl)acetamide
CID 11836371
2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 45145606
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid (CID 5182151) is 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid is C=CCN1C(=O)C(CC(=O)O)S/C1=N/c1cccc(O)c1.
What is the InChIKey of 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is NGEBCYWUKGCGCQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-6-16-13(20)11(8-12(18)19)21-14(16)15-9-4-3-5-10(17)7-9/h2-5,7,11,17H,1,6,8H2,(H,18,19)/b15-14+.
What are the key properties of 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 306.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 5182151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).