5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene

C23H27F2NOS — CID 144565739

IUPAC5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene
SMILESC=C(C)C.CCC(C)(C)c1c(C)c(O)cc(F)c1-c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H19F2NOS.C4H8/c1-5-19(3,4)17-10(2)14(23)9-12(21)16(17)18-22-13-7-6-11(20)8-15(13)24-18;1-4(2)3/h6-9,23H,5H2,1-4H3;1H2,2-3H3
InChIKeyFQECOJCIYMFVRS-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.53
Rot. Bonds3

About 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene

5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene (PubChem CID 144565739) has the molecular formula C23H27F2NOS and a molecular weight of 403.54 g/mol. Its IUPAC name is 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene.

Molecular Properties

Compound Name5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene
PubChem CID144565739
Molecular FormulaC23H27F2NOS
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene
SMILESC=C(C)C.CCC(C)(C)c1c(C)c(O)cc(F)c1-c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H19F2NOS.C4H8/c1-5-19(3,4)17-10(2)14(23)9-12(21)16(17)18-22-13-7-6-11(20)8-15(13)24-18;1-4(2)3/h6-9,23H,5H2,1-4H3;1H2,2-3H3
InChIKeyFQECOJCIYMFVRS-UHFFFAOYSA-N
XLogP7.53
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol
CID 144565740
2-(2-chloro-6-fluorophenyl)-6-fluoro-1,3-benzothiazole
CID 102236316
N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 103462904
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodophenol
CID 114103523
3-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)phenol
CID 136789802
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
2-(2,4,6-trifluorophenyl)-1,3-benzothiazol-6-amine
CID 66202280
2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene?
The IUPAC name of 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene (CID 144565739) is 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene.
What is the SMILES notation for 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene?
The canonical SMILES for 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene is C=C(C)C.CCC(C)(C)c1c(C)c(O)cc(F)c1-c1nc2ccc(F)cc2s1.
What is the InChIKey of 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene?
The InChIKey is FQECOJCIYMFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NOS.C4H8/c1-5-19(3,4)17-10(2)14(23)9-12(21)16(17)18-22-13-7-6-11(20)8-15(13)24-18;1-4(2)3/h6-9,23H,5H2,1-4H3;1H2,2-3H3.
What are the key properties of 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene?
5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene has a molecular weight of 403.54 g/mol, XLogP of 7.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol;2-methylprop-1-ene is sourced from PubChem (CID 144565739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).