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

C27H26N2O4S — CID 21372053

IUPACmethyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1C
InChIInChI=1S/C27H26N2O4S/c1-18-22(27(32)33-2)9-6-10-23(18)28-25(31)20-11-13-21(14-12-20)26-29(24(30)17-34-26)16-15-19-7-4-3-5-8-19/h3-14,26H,15-17H2,1-2H3,(H,28,31)
InChIKeySEENDKUPTMGBJK-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.85
Rot. Bonds7

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

methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate (PubChem CID 21372053) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
PubChem CID21372053
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Namemethyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1C
InChIInChI=1S/C27H26N2O4S/c1-18-22(27(32)33-2)9-6-10-23(18)28-25(31)20-11-13-21(14-12-20)26-29(24(30)17-34-26)16-15-19-7-4-3-5-8-19/h3-14,26H,15-17H2,1-2H3,(H,28,31)
InChIKeySEENDKUPTMGBJK-UHFFFAOYSA-N
XLogP4.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate
CID 21372555
N-(2-methoxyphenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 42502751
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903
4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5100242
N-(5-chloro-2-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 5066710
N-(4-iodophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126118506
N-(2-methoxyethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 3149481
N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126177751
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methylphenyl)benzamide
CID 1245454
4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]-N-(4-phenylmethoxyphenyl)benzamide
CID 126180008
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
CID 126274115
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126172626

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate (CID 21372053) is methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
The InChIKey is SEENDKUPTMGBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-18-22(27(32)33-2)9-6-10-23(18)28-25(31)20-11-13-21(14-12-20)26-29(24(30)17-34-26)16-15-19-7-4-3-5-8-19/h3-14,26H,15-17H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate?
methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate has a molecular weight of 474.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 21372053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).