2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol

C14H20FNO5S — CID 170750727

IUPAC2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCCOC(O)C1(O)c2ccc(F)cc2S(=O)(=O)N1C(C)(C)C
InChIInChI=1S/C14H20FNO5S/c1-5-21-12(17)14(18)10-7-6-9(15)8-11(10)22(19,20)16(14)13(2,3)4/h6-8,12,17-18H,5H2,1-4H3
InChIKeyJFTTVEYBJNLJPA-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.13
Rot. Bonds3

About 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol

2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol (PubChem CID 170750727) has the molecular formula C14H20FNO5S and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
PubChem CID170750727
Molecular FormulaC14H20FNO5S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCCOC(O)C1(O)c2ccc(F)cc2S(=O)(=O)N1C(C)(C)C
InChIInChI=1S/C14H20FNO5S/c1-5-21-12(17)14(18)10-7-6-9(15)8-11(10)22(19,20)16(14)13(2,3)4/h6-8,12,17-18H,5H2,1-4H3
InChIKeyJFTTVEYBJNLJPA-UHFFFAOYSA-N
XLogP1.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
The IUPAC name of 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol (CID 170750727) is 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol is CCOC(O)C1(O)c2ccc(F)cc2S(=O)(=O)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
The InChIKey is JFTTVEYBJNLJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO5S/c1-5-21-12(17)14(18)10-7-6-9(15)8-11(10)22(19,20)16(14)13(2,3)4/h6-8,12,17-18H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol?
2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol has a molecular weight of 333.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[ethoxy(hydroxy)methyl]-6-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol is sourced from PubChem (CID 170750727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).