ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C17H15FN4O4S2 — CID 653271

IUPACethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)n1
InChIInChI=1S/C17H15FN4O4S2/c1-2-25-14(24)7-12-8-27-16(19-12)20-13(23)9-28-17-22-21-15(26-17)10-3-5-11(18)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,19,20,23)
InChIKeyQBJGPSUBFYSVCP-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 653271) has the molecular formula C17H15FN4O4S2 and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID653271
Molecular FormulaC17H15FN4O4S2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Nameethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)n1
InChIInChI=1S/C17H15FN4O4S2/c1-2-25-14(24)7-12-8-27-16(19-12)20-13(23)9-28-17-22-21-15(26-17)10-3-5-11(18)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,19,20,23)
InChIKeyQBJGPSUBFYSVCP-UHFFFAOYSA-N
XLogP3.17
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 653271) is ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QBJGPSUBFYSVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S2/c1-2-25-14(24)7-12-8-27-16(19-12)20-13(23)9-28-17-22-21-15(26-17)10-3-5-11(18)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,19,20,23).
What are the key properties of ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 422.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 653271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).