1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol

C12H14FNOS — CID 175813392

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(C)C(O)Cc1nc2ccc(F)cc2s1
InChIInChI=1S/C12H14FNOS/c1-7(2)10(15)6-12-14-9-4-3-8(13)5-11(9)16-12/h3-5,7,10,15H,6H2,1-2H3
InChIKeyDQWAGNFMFHOLPK-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.99
Rot. Bonds3

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (PubChem CID 175813392) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
PubChem CID175813392
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(C)C(O)Cc1nc2ccc(F)cc2s1
InChIInChI=1S/C12H14FNOS/c1-7(2)10(15)6-12-14-9-4-3-8(13)5-11(9)16-12/h3-5,7,10,15H,6H2,1-2H3
InChIKeyDQWAGNFMFHOLPK-UHFFFAOYSA-N
XLogP2.99
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (CID 175813392) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is CC(C)C(O)Cc1nc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The InChIKey is DQWAGNFMFHOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-7(2)10(15)6-12-14-9-4-3-8(13)5-11(9)16-12/h3-5,7,10,15H,6H2,1-2H3.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol has a molecular weight of 239.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is sourced from PubChem (CID 175813392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).