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

C21H21N3O5S — CID 3886805

IUPACmethyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2C)cc1
InChIInChI=1S/C21H21N3O5S/c1-24-19(26)17(12-18(25)23-15-6-4-5-7-16(15)28-2)30-21(24)22-14-10-8-13(9-11-14)20(27)29-3/h4-11,17H,12H2,1-3H3,(H,23,25)/b22-21+
InChIKeyPSODFXGIURLIJV-QURGRASLSA-N
MW427.48 g/mol
LogP3.07
Rot. Bonds6

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

methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3886805) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID3886805
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2C)cc1
InChIInChI=1S/C21H21N3O5S/c1-24-19(26)17(12-18(25)23-15-6-4-5-7-16(15)28-2)30-21(24)22-14-10-8-13(9-11-14)20(27)29-3/h4-11,17H,12H2,1-3H3,(H,23,25)/b22-21+
InChIKeyPSODFXGIURLIJV-QURGRASLSA-N
XLogP3.07
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242632
[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 1221428
2-[3-butyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990670
2-[(5R)-3-cyclopropyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715927
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(2-methoxyphenyl)acetamide
CID 42990588
2-[3-cyclopropyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990676
methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 29080577
2-[3-(3-ethoxypropyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990697
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-[(2-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 25402558
2-[(5S)-2-(4-ethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715924
methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41242546
2-[2-(3,5-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3886805) is methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is PSODFXGIURLIJV-QURGRASLSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-24-19(26)17(12-18(25)23-15-6-4-5-7-16(15)28-2)30-21(24)22-14-10-8-13(9-11-14)20(27)29-3/h4-11,17H,12H2,1-3H3,(H,23,25)/b22-21+.
What are the key properties of methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 427.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3886805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).