2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H18N3O4S- — CID 7025639

IUPAC2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1C(=O)[O-]
InChIInChI=1S/C21H19N3O4S/c1-2-12-24-19(26)17(13-18(25)22-14-8-4-3-5-9-14)29-21(24)23-16-11-7-6-10-15(16)20(27)28/h2-11,17H,1,12-13H2,(H,22,25)(H,27,28)/p-1/b23-21-/t17-/m0/s1
InChIKeyFNWLEHHQVABLON-JHGXHUTESA-M
MW408.46 g/mol
LogP2.20
Rot. Bonds7

About 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate

2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 7025639) has the molecular formula C21H18N3O4S- and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID7025639
Molecular FormulaC21H18N3O4S-
Molecular Weight408.46 g/mol
Exact Mass408.10
IUPAC Name2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1C(=O)[O-]
InChIInChI=1S/C21H19N3O4S/c1-2-12-24-19(26)17(13-18(25)22-14-8-4-3-5-9-14)29-21(24)23-16-11-7-6-10-15(16)20(27)28/h2-11,17H,1,12-13H2,(H,22,25)(H,27,28)/p-1/b23-21-/t17-/m0/s1
InChIKeyFNWLEHHQVABLON-JHGXHUTESA-M
XLogP2.20
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.20
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'}

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Related Compounds

2-[(5R)-2-(2,4-dichlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 1299590
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(4-fluorophenyl)-2-(2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 18824511
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 1498403
N-(4-methoxyphenyl)-2-(2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 5263516
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-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
N-(2,6-dimethylphenyl)-2-[(5R)-2-(2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974486
N-(3-methoxyphenyl)-2-[(5S)-2-(2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8716092
2-[(5S)-2-(4-morpholin-4-ylsulfonylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 26916396
2-[2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 5234683

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 7025639) is 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate is C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is FNWLEHHQVABLON-JHGXHUTESA-M. The full InChI is InChI=1S/C21H19N3O4S/c1-2-12-24-19(26)17(13-18(25)22-14-8-4-3-5-9-14)29-21(24)23-16-11-7-6-10-15(16)20(27)28/h2-11,17H,1,12-13H2,(H,22,25)(H,27,28)/p-1/b23-21-/t17-/m0/s1.
What are the key properties of 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate?
2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 408.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 7025639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).