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

C19H16N3O5S- — CID 135816491

IUPAC4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C19H17N3O5S/c1-27-14-8-6-12(7-9-14)20-16(23)10-15-17(24)22-19(28-15)21-13-4-2-11(3-5-13)18(25)26/h2-9,15H,10H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/t15-/m0/s1
InChIKeyAXVFYGUWRDKMSD-HNNXBMFYSA-M
MW398.42 g/mol
LogP1.31
Rot. Bonds6

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

4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135816491) has the molecular formula C19H16N3O5S- and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135816491
Molecular FormulaC19H16N3O5S-
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C19H17N3O5S/c1-27-14-8-6-12(7-9-14)20-16(23)10-15-17(24)22-19(28-15)21-13-4-2-11(3-5-13)18(25)26/h2-9,15H,10H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/t15-/m0/s1
InChIKeyAXVFYGUWRDKMSD-HNNXBMFYSA-M
XLogP1.31
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883
4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135759847
N-(4-methoxyphenyl)-2-[(5S)-4-oxo-2-(4-sulfamoylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 135812668
2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135517925
2-[(5S)-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135704935
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135691912
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691624
2-[(5S)-2-(2,6-diethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135725303
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135456969
2-[(5S)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135761147
2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691647

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135816491) is 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1.
What is the InChIKey of 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is AXVFYGUWRDKMSD-HNNXBMFYSA-M. The full InChI is InChI=1S/C19H17N3O5S/c1-27-14-8-6-12(7-9-14)20-16(23)10-15-17(24)22-19(28-15)21-13-4-2-11(3-5-13)18(25)26/h2-9,15H,10H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/t15-/m0/s1.
What are the key properties of 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135816491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).