ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

C17H18FN3O4S2 — CID 45276812

IUPACethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C17H18FN3O4S2/c1-5-24-13(22)8-26-15-19-10-7-11(9(18)6-12(10)27-15)21-16(23)25-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyLVNFQRWCWIFONB-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 45276812) has the molecular formula C17H18FN3O4S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID45276812
Molecular FormulaC17H18FN3O4S2
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC Nameethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C17H18FN3O4S2/c1-5-24-13(22)8-26-15-19-10-7-11(9(18)6-12(10)27-15)21-16(23)25-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyLVNFQRWCWIFONB-UHFFFAOYSA-N
XLogP3.53
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 45276812) is ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1.
What is the InChIKey of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is LVNFQRWCWIFONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S2/c1-5-24-13(22)8-26-15-19-10-7-11(9(18)6-12(10)27-15)21-16(23)25-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 411.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 45276812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).