methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate

C25H21N3O5S — CID 46552556

IUPACmethyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O5S/c1-32-22(29)14-26-23(30)16-10-12-18(13-11-16)27-24(31)19-7-3-2-6-17(19)15-34-25-28-20-8-4-5-9-21(20)33-25/h2-13H,14-15H2,1H3,(H,26,30)(H,27,31)
InChIKeyWGSWLIYDBMSIFP-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.28
Rot. Bonds8

About methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate (PubChem CID 46552556) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
PubChem CID46552556
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Namemethyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O5S/c1-32-22(29)14-26-23(30)16-10-12-18(13-11-16)27-24(31)19-7-3-2-6-17(19)15-34-25-28-20-8-4-5-9-21(20)33-25/h2-13H,14-15H2,1H3,(H,26,30)(H,27,31)
InChIKeyWGSWLIYDBMSIFP-UHFFFAOYSA-N
XLogP4.28
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553747
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 112792849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate (CID 46552556) is methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate?
The InChIKey is WGSWLIYDBMSIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-32-22(29)14-26-23(30)16-10-12-18(13-11-16)27-24(31)19-7-3-2-6-17(19)15-34-25-28-20-8-4-5-9-21(20)33-25/h2-13H,14-15H2,1H3,(H,26,30)(H,27,31).
What are the key properties of methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate has a molecular weight of 475.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 46552556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).