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

C17H18ClN3O4S2 — CID 45276490

IUPACethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C17H18ClN3O4S2/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
InChIKeyLKHVEXIJPANGJG-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.04
Rot. Bonds5

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

ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 45276490) has the molecular formula C17H18ClN3O4S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-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-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID45276490
Molecular FormulaC17H18ClN3O4S2
Molecular Weight427.94 g/mol
Exact Mass427.04
IUPAC Nameethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C17H18ClN3O4S2/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
InChIKeyLKHVEXIJPANGJG-UHFFFAOYSA-N
XLogP4.04
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
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
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
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
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
Ethyl [5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
CID 57395813
Ethyl 2-[[6-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 57731182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-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-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 45276490) is ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-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-chloro-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-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1.
What is the InChIKey of ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is LKHVEXIJPANGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S2/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-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 427.94 g/mol, XLogP of 4.04, 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-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 45276490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).