cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone

C16H15F3N2O2S — CID 86797984

IUPACcyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone
SMILESO=C(C1CC1)C1CN(c2nc3cc(C(F)(F)F)ccc3s2)CCO1
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)10-3-4-13-11(7-10)20-15(24-13)21-5-6-23-12(8-21)14(22)9-1-2-9/h3-4,7,9,12H,1-2,5-6,8H2
InChIKeyPXXJCSLCRBTKQR-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.50
Rot. Bonds3

About cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone

cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone (PubChem CID 86797984) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone
PubChem CID86797984
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Namecyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone
SMILESO=C(C1CC1)C1CN(c2nc3cc(C(F)(F)F)ccc3s2)CCO1
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)10-3-4-13-11(7-10)20-15(24-13)21-5-6-23-12(8-21)14(22)9-1-2-9/h3-4,7,9,12H,1-2,5-6,8H2
InChIKeyPXXJCSLCRBTKQR-UHFFFAOYSA-N
XLogP3.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone?
The IUPAC name of cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone (CID 86797984) is cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone is O=C(C1CC1)C1CN(c2nc3cc(C(F)(F)F)ccc3s2)CCO1.
What is the InChIKey of cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone?
The InChIKey is PXXJCSLCRBTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c17-16(18,19)10-3-4-13-11(7-10)20-15(24-13)21-5-6-23-12(8-21)14(22)9-1-2-9/h3-4,7,9,12H,1-2,5-6,8H2.
What are the key properties of cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone?
cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone has a molecular weight of 356.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone is sourced from PubChem (CID 86797984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).