methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate

C18H13ClFN3O4S — CID 3424078

IUPACmethyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)ccc1F
InChIInChI=1S/C18H13ClFN3O4S/c1-26-17(25)13-8-12(5-6-14(13)20)21-15(24)9-28-18-23-22-16(27-18)10-3-2-4-11(19)7-10/h2-8H,9H2,1H3,(H,21,24)
InChIKeyVQNDHSZNSXTDSN-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.05
Rot. Bonds6

About methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate

methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate (PubChem CID 3424078) has the molecular formula C18H13ClFN3O4S and a molecular weight of 421.84 g/mol. Its IUPAC name is methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
PubChem CID3424078
Molecular FormulaC18H13ClFN3O4S
Molecular Weight421.84 g/mol
Exact Mass421.03
IUPAC Namemethyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)ccc1F
InChIInChI=1S/C18H13ClFN3O4S/c1-26-17(25)13-8-12(5-6-14(13)20)21-15(24)9-28-18-23-22-16(27-18)10-3-2-4-11(19)7-10/h2-8H,9H2,1H3,(H,21,24)
InChIKeyVQNDHSZNSXTDSN-UHFFFAOYSA-N
XLogP4.05
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3619493
dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 4029708
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 7533871
propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 92658719
2-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 8708504
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3250292
N-(3-chlorophenyl)-2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1374929
3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 8644321
N-(4-chlorophenyl)-3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4211464
N-(3-fluorophenyl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3928884
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5182093

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate (CID 3424078) is methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate is COC(=O)c1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)ccc1F.
What is the InChIKey of methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate?
The InChIKey is VQNDHSZNSXTDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4S/c1-26-17(25)13-8-12(5-6-14(13)20)21-15(24)9-28-18-23-22-16(27-18)10-3-2-4-11(19)7-10/h2-8H,9H2,1H3,(H,21,24).
What are the key properties of methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate?
methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate has a molecular weight of 421.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 3424078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).