3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one

C15H12F3N3O2S — CID 146363552

IUPAC3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one
SMILESNc1cccn(Cc2nc3cccc(OCC(F)(F)F)c3s2)c1=O
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)8-23-11-5-1-4-10-13(11)24-12(20-10)7-21-6-2-3-9(19)14(21)22/h1-6H,7-8,19H2
InChIKeyNWNZRPGRFVYIOX-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.03
Rot. Bonds4

About 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one

3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one (PubChem CID 146363552) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one
PubChem CID146363552
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one
SMILESNc1cccn(Cc2nc3cccc(OCC(F)(F)F)c3s2)c1=O
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)8-23-11-5-1-4-10-13(11)24-12(20-10)7-21-6-2-3-9(19)14(21)22/h1-6H,7-8,19H2
InChIKeyNWNZRPGRFVYIOX-UHFFFAOYSA-N
XLogP3.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one?
The IUPAC name of 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one (CID 146363552) is 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one.
What is the SMILES notation for 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one?
The canonical SMILES for 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one is Nc1cccn(Cc2nc3cccc(OCC(F)(F)F)c3s2)c1=O.
What is the InChIKey of 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one?
The InChIKey is NWNZRPGRFVYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)8-23-11-5-1-4-10-13(11)24-12(20-10)7-21-6-2-3-9(19)14(21)22/h1-6H,7-8,19H2.
What are the key properties of 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one?
3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one has a molecular weight of 355.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one is sourced from PubChem (CID 146363552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).