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

C14H13F3N2O2S — CID 134181445

IUPAC(2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
SMILESCOc1cc(C(=O)C2(C(F)(F)F)CCC2)c2nc(N)sc2c1
InChIInChI=1S/C14H13F3N2O2S/c1-21-7-5-8(10-9(6-7)22-12(18)19-10)11(20)13(3-2-4-13)14(15,16)17/h5-6H,2-4H2,1H3,(H2,18,19)
InChIKeyKAXDOCPKKXKVBN-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.80
Rot. Bonds3

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

(2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 134181445) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
PubChem CID134181445
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name(2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone
SMILESCOc1cc(C(=O)C2(C(F)(F)F)CCC2)c2nc(N)sc2c1
InChIInChI=1S/C14H13F3N2O2S/c1-21-7-5-8(10-9(6-7)22-12(18)19-10)11(20)13(3-2-4-13)14(15,16)17/h5-6H,2-4H2,1H3,(H2,18,19)
InChIKeyKAXDOCPKKXKVBN-UHFFFAOYSA-N
XLogP3.80
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
The IUPAC name of (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone (CID 134181445) is (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone.
What is the SMILES notation for (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
The canonical SMILES for (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone is COc1cc(C(=O)C2(C(F)(F)F)CCC2)c2nc(N)sc2c1.
What is the InChIKey of (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
The InChIKey is KAXDOCPKKXKVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-21-7-5-8(10-9(6-7)22-12(18)19-10)11(20)13(3-2-4-13)14(15,16)17/h5-6H,2-4H2,1H3,(H2,18,19).
What are the key properties of (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone?
(2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 330.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methoxy-1,3-benzothiazol-4-yl)-[1-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 134181445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).