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

C19H16N3O4S- — CID 135759847

IUPAC4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C19H17N3O4S/c1-11-2-6-13(7-3-11)20-16(23)10-15-17(24)22-19(27-15)21-14-8-4-12(5-9-14)18(25)26/h2-9,15H,10H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/t15-/m1/s1
InChIKeyCYOWJAQYALTZTK-OAHLLOKOSA-M
MW382.42 g/mol
LogP1.61
Rot. Bonds5

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

4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135759847) has the molecular formula C19H16N3O4S- and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135759847
Molecular FormulaC19H16N3O4S-
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Name4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C19H17N3O4S/c1-11-2-6-13(7-3-11)20-16(23)10-15-17(24)22-19(27-15)21-14-8-4-12(5-9-14)18(25)26/h2-9,15H,10H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/t15-/m1/s1
InChIKeyCYOWJAQYALTZTK-OAHLLOKOSA-M
XLogP1.61
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135689420
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135704966
4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135816491
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135689425
N-(3,4-dichlorophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725343
N-(3-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982363
2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136870134
N-(3-chloro-4-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135473517
2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-2-ylacetamide
CID 135725322
N-(3-acetylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725340
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135834009
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135759847) is 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1.
What is the InChIKey of 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is CYOWJAQYALTZTK-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H17N3O4S/c1-11-2-6-13(7-3-11)20-16(23)10-15-17(24)22-19(27-15)21-14-8-4-12(5-9-14)18(25)26/h2-9,15H,10H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/t15-/m1/s1.
What are the key properties of 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135759847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).