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

C19H22ClN3O4S2 — CID 45276491

IUPACtert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C19H22ClN3O4S2/c1-18(2,3)15-22-23(17(25)26-15)12-8-11-13(7-10(12)20)29-16(21-11)28-9-14(24)27-19(4,5)6/h7-8H,9H2,1-6H3
InChIKeyXZZGBKMKJKCVDZ-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.82
Rot. Bonds4

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

tert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 45276491) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID45276491
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC Nametert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C19H22ClN3O4S2/c1-18(2,3)15-22-23(17(25)26-15)12-8-11-13(7-10(12)20)29-16(21-11)28-9-14(24)27-19(4,5)6/h7-8H,9H2,1-6H3
InChIKeyXZZGBKMKJKCVDZ-UHFFFAOYSA-N
XLogP4.82
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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) is tert-butyl 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 tert-butyl 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 tert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1.
What is the InChIKey of tert-butyl 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 XZZGBKMKJKCVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c1-18(2,3)15-22-23(17(25)26-15)12-8-11-13(7-10(12)20)29-16(21-11)28-9-14(24)27-19(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
tert-butyl 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 455.99 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 45276491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).