4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C17H18N2O5S — CID 18824510

IUPAC4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(CCOC(C)=O)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18N2O5S/c1-3-9-19-15(21)14(8-10-24-11(2)20)25-17(19)18-13-6-4-12(5-7-13)16(22)23/h3-7,14H,1,8-10H2,2H3,(H,22,23)/b18-17-
InChIKeyFSGONIMCMLGAPI-ZCXUNETKSA-N
MW362.41 g/mol
LogP2.46
Rot. Bonds7

About 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18824510) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18824510
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(CCOC(C)=O)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18N2O5S/c1-3-9-19-15(21)14(8-10-24-11(2)20)25-17(19)18-13-6-4-12(5-7-13)16(22)23/h3-7,14H,1,8-10H2,2H3,(H,22,23)/b18-17-
InChIKeyFSGONIMCMLGAPI-ZCXUNETKSA-N
XLogP2.46
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate
CID 18824526
4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824298
4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 2875654
4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1354899
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 1498403
2-[2-(4-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-ethylphenyl)acetamide
CID 3290366
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
5-(2-hydroxyethyl)-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18824515
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1299861

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18824510) is 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(CCOC(C)=O)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is FSGONIMCMLGAPI-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-9-19-15(21)14(8-10-24-11(2)20)25-17(19)18-13-6-4-12(5-7-13)16(22)23/h3-7,14H,1,8-10H2,2H3,(H,22,23)/b18-17-.
What are the key properties of 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18824510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).