2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide

C22H22N4O4S — CID 5207981

IUPAC2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(C)cc2)SC1=NNC(=O)c1ccccc1O
InChIInChI=1S/C22H22N4O4S/c1-3-12-26-21(30)18(13-19(28)23-15-10-8-14(2)9-11-15)31-22(26)25-24-20(29)16-6-4-5-7-17(16)27/h3-11,18,27H,1,12-13H2,2H3,(H,23,28)(H,24,29)
InChIKeyGUCZPCZBLPXWFK-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.86
Rot. Bonds7

About 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide

2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide (PubChem CID 5207981) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
PubChem CID5207981
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(C)cc2)SC1=NNC(=O)c1ccccc1O
InChIInChI=1S/C22H22N4O4S/c1-3-12-26-21(30)18(13-19(28)23-15-10-8-14(2)9-11-15)31-22(26)25-24-20(29)16-6-4-5-7-17(16)27/h3-11,18,27H,1,12-13H2,2H3,(H,23,28)(H,24,29)
InChIKeyGUCZPCZBLPXWFK-UHFFFAOYSA-N
XLogP2.86
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.86
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
2-[(2Z)-2-(benzenesulfonylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 18477647
N-(4-chlorophenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 6278008
N-(4-ethoxyphenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715878
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7025639
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
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 1218013
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1299861
N-(4-methoxyphenyl)-2-(2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 5263516
N-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 18207087

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide (CID 5207981) is 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide is C=CCN1C(=O)C(CC(=O)Nc2ccc(C)cc2)SC1=NNC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
The InChIKey is GUCZPCZBLPXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-3-12-26-21(30)18(13-19(28)23-15-10-8-14(2)9-11-15)31-22(26)25-24-20(29)16-6-4-5-7-17(16)27/h3-11,18,27H,1,12-13H2,2H3,(H,23,28)(H,24,29).
What are the key properties of 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide has a molecular weight of 438.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide is sourced from PubChem (CID 5207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).