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

C15H14FN3O4S2 — CID 45276657

IUPACmethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C15H14FN3O4S2/c1-15(2,3)11-18-19(13(20)23-11)9-6-8-10(5-7(9)16)24-12(17-8)25-14(21)22-4/h5-6H,1-4H3
InChIKeyWJMZUQLORLSMDN-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.73
Rot. Bonds2

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

methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate (PubChem CID 45276657) has the molecular formula C15H14FN3O4S2 and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Namemethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
PubChem CID45276657
Molecular FormulaC15H14FN3O4S2
Molecular Weight383.43 g/mol
Exact Mass383.04
IUPAC Namemethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIInChI=1S/C15H14FN3O4S2/c1-15(2,3)11-18-19(13(20)23-11)9-6-8-10(5-7(9)16)24-12(17-8)25-14(21)22-4/h5-6H,1-4H3
InChIKeyWJMZUQLORLSMDN-UHFFFAOYSA-N
XLogP3.73
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.73
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 methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The IUPAC name of methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate (CID 45276657) is methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate.
What is the SMILES notation for methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The canonical SMILES for methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate is COC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1.
What is the InChIKey of methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The InChIKey is WJMZUQLORLSMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4S2/c1-15(2,3)11-18-19(13(20)23-11)9-6-8-10(5-7(9)16)24-12(17-8)25-14(21)22-4/h5-6H,1-4H3.
What are the key properties of methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate has a molecular weight of 383.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate is sourced from PubChem (CID 45276657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).