methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate

C21H20N2O4S — CID 55433637

IUPACmethyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2SCc2cc(C)no2)c1
InChIInChI=1S/C21H20N2O4S/c1-13-8-9-15(21(25)26-3)11-18(13)22-20(24)17-6-4-5-7-19(17)28-12-16-10-14(2)23-27-16/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeySIGLOVRBAVCYGO-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate

methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate (PubChem CID 55433637) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
PubChem CID55433637
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2SCc2cc(C)no2)c1
InChIInChI=1S/C21H20N2O4S/c1-13-8-9-15(21(25)26-3)11-18(13)22-20(24)17-6-4-5-7-19(17)28-12-16-10-14(2)23-27-16/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeySIGLOVRBAVCYGO-UHFFFAOYSA-N
XLogP4.62
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246259
methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 30698820
methyl 4-methyl-3-[(2-propan-2-ylsulfanylbenzoyl)amino]benzoate
CID 9173341
N-(4-bromophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55433932
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-(3-methylphenyl)benzamide
CID 51246069
N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55545979
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55432805
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 33027111
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
CID 55878277
N-(4-amino-3,5-dichlorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55522562

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate (CID 55433637) is methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccccc2SCc2cc(C)no2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
The InChIKey is SIGLOVRBAVCYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-8-9-15(21(25)26-3)11-18(13)22-20(24)17-6-4-5-7-19(17)28-12-16-10-14(2)23-27-16/h4-11H,12H2,1-3H3,(H,22,24).
What are the key properties of methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate is sourced from PubChem (CID 55433637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).