1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol

C20H24FNO2S — CID 175709707

IUPAC1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol
SMILESCC1C=C(c2nc3ccc(OCC(O)CF)cc3s2)C2CC1C2(C)C
InChIInChI=1S/C20H24FNO2S/c1-11-6-14(16-8-15(11)20(16,2)3)19-22-17-5-4-13(7-18(17)25-19)24-10-12(23)9-21/h4-7,11-12,15-16,23H,8-10H2,1-3H3
InChIKeySVWXPVSVPBWMFS-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.70
Rot. Bonds5

About 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol

1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol (PubChem CID 175709707) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol
PubChem CID175709707
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol
SMILESCC1C=C(c2nc3ccc(OCC(O)CF)cc3s2)C2CC1C2(C)C
InChIInChI=1S/C20H24FNO2S/c1-11-6-14(16-8-15(11)20(16,2)3)19-22-17-5-4-13(7-18(17)25-19)24-10-12(23)9-21/h4-7,11-12,15-16,23H,8-10H2,1-3H3
InChIKeySVWXPVSVPBWMFS-UHFFFAOYSA-N
XLogP4.70
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The IUPAC name of 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol (CID 175709707) is 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol is CC1C=C(c2nc3ccc(OCC(O)CF)cc3s2)C2CC1C2(C)C.
What is the InChIKey of 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The InChIKey is SVWXPVSVPBWMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-11-6-14(16-8-15(11)20(16,2)3)19-22-17-5-4-13(7-18(17)25-19)24-10-12(23)9-21/h4-7,11-12,15-16,23H,8-10H2,1-3H3.
What are the key properties of 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol has a molecular weight of 361.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol is sourced from PubChem (CID 175709707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).