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

C18H20FN3O4S2 — CID 45276964

IUPACpropyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C18H20FN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyUQUBRRBDNGDTLU-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.92
Rot. Bonds6

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

propyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 45276964) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is propyl 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 Namepropyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID45276964
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC Namepropyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C18H20FN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyUQUBRRBDNGDTLU-UHFFFAOYSA-N
XLogP3.92
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

[5-[4-(Difluoromethyl)3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-yl]-6-fluorobenzothiazole-2-ylthio]acetic acid ethyl ester
CID 57731178
Ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
CID 45276488
Ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
CID 45276489
Ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 45276490
Tert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 45276491
Propyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 45276654
Methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
CID 45276657
Ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
CID 45276811
Ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
CID 45276815
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
Ethyl [5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
CID 56837415
Ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 57392297

Frequently Asked Questions

What is the IUPAC name of propyl 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 propyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 45276964) is propyl 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 propyl 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 propyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1.
What is the InChIKey of propyl 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 UQUBRRBDNGDTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of propyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
propyl 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 425.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 45276964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).