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

C10H7ClF3NO2S — CID 134181364

IUPAC1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol
SMILESCOc1cc(C(O)C(F)(F)F)c2nc(Cl)sc2c1
InChIInChI=1S/C10H7ClF3NO2S/c1-17-4-2-5(8(16)10(12,13)14)7-6(3-4)18-9(11)15-7/h2-3,8,16H,1H3
InChIKeyIVPDZSDSSAZUOT-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.55
Rot. Bonds2

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

1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol (PubChem CID 134181364) has the molecular formula C10H7ClF3NO2S and a molecular weight of 297.69 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol
PubChem CID134181364
Molecular FormulaC10H7ClF3NO2S
Molecular Weight297.69 g/mol
Exact Mass296.98
IUPAC Name1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol
SMILESCOc1cc(C(O)C(F)(F)F)c2nc(Cl)sc2c1
InChIInChI=1S/C10H7ClF3NO2S/c1-17-4-2-5(8(16)10(12,13)14)7-6(3-4)18-9(11)15-7/h2-3,8,16H,1H3
InChIKeyIVPDZSDSSAZUOT-UHFFFAOYSA-N
XLogP3.55
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 178048782
CID 178048782
methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate
CID 134181503
2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
CID 134181452
2-chloro-6-methoxy-1,3-benzothiazol-4-amine
CID 53412789
1-(2-chloro-5-fluoro-6-methoxy-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol
CID 139508431
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61081677
(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate
CID 174707449
4-bromo-2-tert-butyl-6-methoxy-1,3-benzothiazole
CID 146163543
(1S)-2,2,2-trifluoro-1-(2-methoxy-1,3-thiazol-5-yl)ethanol
CID 130593114
[2-chloro-4-(3,5-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 131866725
2-chloro-4,6-difluoro-1,3-benzothiazole
CID 2049883
2-chloro-4,6-difluoro-7-methoxy-1,3-benzothiazole
CID 134180984

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol (CID 134181364) is 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol is COc1cc(C(O)C(F)(F)F)c2nc(Cl)sc2c1.
What is the InChIKey of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol?
The InChIKey is IVPDZSDSSAZUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO2S/c1-17-4-2-5(8(16)10(12,13)14)7-6(3-4)18-9(11)15-7/h2-3,8,16H,1H3.
What are the key properties of 1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol?
1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol has a molecular weight of 297.69 g/mol, XLogP of 3.55, 2 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)-2,2,2-trifluoroethanol is sourced from PubChem (CID 134181364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).