ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C21H18ClFN4O5S — CID 3238608

IUPACethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1
InChIInChI=1S/C21H18ClFN4O5S/c1-2-31-20(30)12-6-8-13(9-7-12)25-16(28)11-33-21-27-26-17(32-21)10-24-19(29)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyVHJYQLLSLUUDNF-UHFFFAOYSA-N
MW492.92 g/mol
LogP3.70
Rot. Bonds9

About ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3238608) has the molecular formula C21H18ClFN4O5S and a molecular weight of 492.92 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3238608
Molecular FormulaC21H18ClFN4O5S
Molecular Weight492.92 g/mol
Exact Mass492.07
IUPAC Nameethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1
InChIInChI=1S/C21H18ClFN4O5S/c1-2-31-20(30)12-6-8-13(9-7-12)25-16(28)11-33-21-27-26-17(32-21)10-24-19(29)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyVHJYQLLSLUUDNF-UHFFFAOYSA-N
XLogP3.70
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3238608) is ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is VHJYQLLSLUUDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5S/c1-2-31-20(30)12-6-8-13(9-7-12)25-16(28)11-33-21-27-26-17(32-21)10-24-19(29)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,28).
What are the key properties of ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 492.92 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3238608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).