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

C16H16ClN3O4S2 — CID 45276488

IUPACethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C16H16ClN3O4S2/c1-5-23-15(22)26-13-18-9-7-10(8(17)6-11(9)25-13)20-14(21)24-12(19-20)16(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKKBLLOYWQIAELP-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.63
Rot. Bonds3

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

ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate (PubChem CID 45276488) has the molecular formula C16H16ClN3O4S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Nameethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
PubChem CID45276488
Molecular FormulaC16H16ClN3O4S2
Molecular Weight413.91 g/mol
Exact Mass413.03
IUPAC Nameethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C16H16ClN3O4S2/c1-5-23-15(22)26-13-18-9-7-10(8(17)6-11(9)25-13)20-14(21)24-12(19-20)16(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKKBLLOYWQIAELP-UHFFFAOYSA-N
XLogP4.63
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate?
The IUPAC name of ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate (CID 45276488) is ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate.
What is the SMILES notation for ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate?
The canonical SMILES for ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate is CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1.
What is the InChIKey of ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate?
The InChIKey is KKBLLOYWQIAELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S2/c1-5-23-15(22)26-13-18-9-7-10(8(17)6-11(9)25-13)20-14(21)24-12(19-20)16(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate?
ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate has a molecular weight of 413.91 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate is sourced from PubChem (CID 45276488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).