(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone

C14H11ClF3NO2S — CID 134180920

IUPAC(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
SMILESCOc1cc(C(=O)C2(C(F)(F)F)CCC2)c2nc(Cl)sc2c1
InChIInChI=1S/C14H11ClF3NO2S/c1-21-7-5-8(10-9(6-7)22-12(15)19-10)11(20)13(3-2-4-13)14(16,17)18/h5-6H,2-4H2,1H3
InChIKeyASAVGHHSNNNXDJ-UHFFFAOYSA-N
MW349.76 g/mol
LogP4.87
Rot. Bonds3

About (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone

(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 134180920) has the molecular formula C14H11ClF3NO2S and a molecular weight of 349.76 g/mol. Its IUPAC name is (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
PubChem CID134180920
Molecular FormulaC14H11ClF3NO2S
Molecular Weight349.76 g/mol
Exact Mass349.02
IUPAC Name(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
SMILESCOc1cc(C(=O)C2(C(F)(F)F)CCC2)c2nc(Cl)sc2c1
InChIInChI=1S/C14H11ClF3NO2S/c1-21-7-5-8(10-9(6-7)22-12(15)19-10)11(20)13(3-2-4-13)14(16,17)18/h5-6H,2-4H2,1H3
InChIKeyASAVGHHSNNNXDJ-UHFFFAOYSA-N
XLogP4.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
The IUPAC name of (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone (CID 134180920) is (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone.
What is the SMILES notation for (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
The canonical SMILES for (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone is COc1cc(C(=O)C2(C(F)(F)F)CCC2)c2nc(Cl)sc2c1.
What is the InChIKey of (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
The InChIKey is ASAVGHHSNNNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2S/c1-21-7-5-8(10-9(6-7)22-12(15)19-10)11(20)13(3-2-4-13)14(16,17)18/h5-6H,2-4H2,1H3.
What are the key properties of (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 349.76 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 134180920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).