1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol

C11H9ClF3NO2S — CID 134181328

IUPAC1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol
SMILESCOc1cc(C(O)CC(F)(F)F)c2nc(Cl)sc2c1
InChIInChI=1S/C11H9ClF3NO2S/c1-18-5-2-6(7(17)4-11(13,14)15)9-8(3-5)19-10(12)16-9/h2-3,7,17H,4H2,1H3
InChIKeyHMSRTCAABMNMPC-UHFFFAOYSA-N
MW311.71 g/mol
LogP3.94
Rot. Bonds3

About 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol

1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol (PubChem CID 134181328) has the molecular formula C11H9ClF3NO2S and a molecular weight of 311.71 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol
PubChem CID134181328
Molecular FormulaC11H9ClF3NO2S
Molecular Weight311.71 g/mol
Exact Mass311.00
IUPAC Name1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol
SMILESCOc1cc(C(O)CC(F)(F)F)c2nc(Cl)sc2c1
InChIInChI=1S/C11H9ClF3NO2S/c1-18-5-2-6(7(17)4-11(13,14)15)9-8(3-5)19-10(12)16-9/h2-3,7,17H,4H2,1H3
InChIKeyHMSRTCAABMNMPC-UHFFFAOYSA-N
XLogP3.94
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol (CID 134181328) is 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol is COc1cc(C(O)CC(F)(F)F)c2nc(Cl)sc2c1.
What is the InChIKey of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is HMSRTCAABMNMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO2S/c1-18-5-2-6(7(17)4-11(13,14)15)9-8(3-5)19-10(12)16-9/h2-3,7,17H,4H2,1H3.
What are the key properties of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol?
1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 311.71 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 134181328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).