5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one

C16H14FN3O3S — CID 14280647

IUPAC5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
SMILESC#CCn1c(=O)sc2cc(F)c(-n3nc(C(C)(C)C)oc3=O)cc21
InChIInChI=1S/C16H14FN3O3S/c1-5-6-19-11-8-10(9(17)7-12(11)24-15(19)22)20-14(21)23-13(18-20)16(2,3)4/h1,7-8H,6H2,2-4H3
InChIKeyVNGUHQVBDLAYJV-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.27
Rot. Bonds2

About 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one

5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one (PubChem CID 14280647) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
PubChem CID14280647
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
SMILESC#CCn1c(=O)sc2cc(F)c(-n3nc(C(C)(C)C)oc3=O)cc21
InChIInChI=1S/C16H14FN3O3S/c1-5-6-19-11-8-10(9(17)7-12(11)24-15(19)22)20-14(21)23-13(18-20)16(2,3)4/h1,7-8H,6H2,2-4H3
InChIKeyVNGUHQVBDLAYJV-UHFFFAOYSA-N
XLogP2.27
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 45276812
5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
CID 45276651
2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile
CID 145267046
6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 142085309
ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
CID 45276488
3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18961694
1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
CID 19745815
6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one
CID 14049876
3-(2-amino-4-chloro-5-propan-2-yloxyphenyl)-5-tert-butyl-1,3,4-oxadiazol-2-one
CID 154112617
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 102121373
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one (CID 14280647) is 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one is C#CCn1c(=O)sc2cc(F)c(-n3nc(C(C)(C)C)oc3=O)cc21.
What is the InChIKey of 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
The InChIKey is VNGUHQVBDLAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-5-6-19-11-8-10(9(17)7-12(11)24-15(19)22)20-14(21)23-13(18-20)16(2,3)4/h1,7-8H,6H2,2-4H3.
What are the key properties of 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one has a molecular weight of 347.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 14280647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).