1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol

C13H15ClFNO2S — CID 139508431

IUPAC1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol
SMILESCOc1cc2sc(Cl)nc2c(C(O)C(C)(C)C)c1F
InChIInChI=1S/C13H15ClFNO2S/c1-13(2,3)11(17)8-9(15)6(18-4)5-7-10(8)16-12(14)19-7/h5,11,17H,1-4H3
InChIKeyHOHXUHYTBIVSPC-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.18
Rot. Bonds2

About 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol

1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol (PubChem CID 139508431) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol
PubChem CID139508431
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC Name1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol
SMILESCOc1cc2sc(Cl)nc2c(C(O)C(C)(C)C)c1F
InChIInChI=1S/C13H15ClFNO2S/c1-13(2,3)11(17)8-9(15)6(18-4)5-7-10(8)16-12(14)19-7/h5,11,17H,1-4H3
InChIKeyHOHXUHYTBIVSPC-UHFFFAOYSA-N
XLogP4.18
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol (CID 139508431) is 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol is COc1cc2sc(Cl)nc2c(C(O)C(C)(C)C)c1F.
What is the InChIKey of 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol?
The InChIKey is HOHXUHYTBIVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2S/c1-13(2,3)11(17)8-9(15)6(18-4)5-7-10(8)16-12(14)19-7/h5,11,17H,1-4H3.
What are the key properties of 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol?
1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol has a molecular weight of 303.79 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 139508431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).