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

C19H22FN3O4S2 — CID 45276816

IUPACethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C19H22FN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIVJITFLZWWSRAH-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.31
Rot. Bonds7

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

ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate (PubChem CID 45276816) has the molecular formula C19H22FN3O4S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate
PubChem CID45276816
Molecular FormulaC19H22FN3O4S2
Molecular Weight439.53 g/mol
Exact Mass439.10
IUPAC Nameethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C19H22FN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIVJITFLZWWSRAH-UHFFFAOYSA-N
XLogP4.31
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate (CID 45276816) is ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate is CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1.
What is the InChIKey of ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate?
The InChIKey is IVJITFLZWWSRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate?
ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate has a molecular weight of 439.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 45276816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).