ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate

C26H22Cl2N2O4S — CID 46772829

IUPACethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(C3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl
InChIInChI=1S/C26H22Cl2N2O4S/c1-2-34-26(33)21-12-11-20(13-22(21)28)29-24(32)17-5-7-18(8-6-17)25-30(23(31)15-35-25)14-16-3-9-19(27)10-4-16/h3-13,25H,2,14-15H2,1H3,(H,29,32)
InChIKeyJTDCEKHATDQBJD-UHFFFAOYSA-N
MW529.45 g/mol
LogP6.20
Rot. Bonds7

About ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate

ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate (PubChem CID 46772829) has the molecular formula C26H22Cl2N2O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
PubChem CID46772829
Molecular FormulaC26H22Cl2N2O4S
Molecular Weight529.45 g/mol
Exact Mass528.07
IUPAC Nameethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(C3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl
InChIInChI=1S/C26H22Cl2N2O4S/c1-2-34-26(33)21-12-11-20(13-22(21)28)29-24(32)17-5-7-18(8-6-17)25-30(23(31)15-35-25)14-16-3-9-19(27)10-4-16/h3-13,25H,2,14-15H2,1H3,(H,29,32)
InChIKeyJTDCEKHATDQBJD-UHFFFAOYSA-N
XLogP6.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 5-[[4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoyl]amino]-2-chlorobenzoate
CID 43908576
4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 94864429
ethyl 4-[[4-[(2S)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 124549933
4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 30384728
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100566632
ethyl 2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126125090
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 99946733
4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(1-phenylpropyl)benzamide
CID 46771532
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 94016146
N-(1,3-benzodioxol-5-yl)-4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 1142825
4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 28632560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate (CID 46772829) is ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(C3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
The InChIKey is JTDCEKHATDQBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4S/c1-2-34-26(33)21-12-11-20(13-22(21)28)29-24(32)17-5-7-18(8-6-17)25-30(23(31)15-35-25)14-16-3-9-19(27)10-4-16/h3-13,25H,2,14-15H2,1H3,(H,29,32).
What are the key properties of ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate has a molecular weight of 529.45 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 46772829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).