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

C19H16FN3O4S — CID 33027111

IUPACmethyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2ccccc2SCc2noc(C)n2)c1
InChIInChI=1S/C19H16FN3O4S/c1-11-21-17(23-27-11)10-28-16-6-4-3-5-13(16)18(24)22-15-9-12(19(25)26-2)7-8-14(15)20/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyZJKAQVCVVKRPJX-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.85
Rot. Bonds6

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

methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate (PubChem CID 33027111) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate
PubChem CID33027111
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Namemethyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2ccccc2SCc2noc(C)n2)c1
InChIInChI=1S/C19H16FN3O4S/c1-11-21-17(23-27-11)10-28-16-6-4-3-5-13(16)18(24)22-15-9-12(19(25)26-2)7-8-14(15)20/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyZJKAQVCVVKRPJX-UHFFFAOYSA-N
XLogP3.85
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 55433637
methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 30698820
N-(4-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46530867
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 37095800
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 42941717
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 34278772
N-[(4-chlorophenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36701837
N'-(4-ethoxybenzoyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzohydrazide
CID 36897572
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36653747
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 46552087
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 71943116
N-[2-(tert-butylamino)-2-oxoethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 134025623

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate (CID 33027111) is methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)c2ccccc2SCc2noc(C)n2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate?
The InChIKey is ZJKAQVCVVKRPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-11-21-17(23-27-11)10-28-16-6-4-3-5-13(16)18(24)22-15-9-12(19(25)26-2)7-8-14(15)20/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate?
methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate has a molecular weight of 401.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]amino]benzoate is sourced from PubChem (CID 33027111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).