methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H18N2O5S — CID 21231926

IUPACmethyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H18N2O5S/c1-27-18(24)12-17-19(25)23(13-14-6-4-3-5-7-14)21(29-17)22-16-10-8-15(9-11-16)20(26)28-2/h3-12H,13H2,1-2H3/b17-12+,22-21-
InChIKeyMWYIQWZZECEUJT-RTPPHFGYSA-N
MW410.45 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 21231926) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID21231926
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H18N2O5S/c1-27-18(24)12-17-19(25)23(13-14-6-4-3-5-7-14)21(29-17)22-16-10-8-15(9-11-16)20(26)28-2/h3-12H,13H2,1-2H3/b17-12+,22-21-
InChIKeyMWYIQWZZECEUJT-RTPPHFGYSA-N
XLogP3.29
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4002292
methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 3723885
methyl 4-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 2720793
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 1497378
methyl 2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 4112134
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 21231926) is methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is MWYIQWZZECEUJT-RTPPHFGYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-27-18(24)12-17-19(25)23(13-14-6-4-3-5-7-14)21(29-17)22-16-10-8-15(9-11-16)20(26)28-2/h3-12H,13H2,1-2H3/b17-12+,22-21-.
What are the key properties of methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 410.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 21231926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).