2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C12H15F3N2OS — CID 62749952

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C12H15F3N2OS/c1-7(2)17(6-12(13,14)15)11-16-8-4-3-5-9(18)10(8)19-11/h7H,3-6H2,1-2H3
InChIKeyDVPNUOSSPDBLRW-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.44
Rot. Bonds3

About 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62749952) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62749952
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C12H15F3N2OS/c1-7(2)17(6-12(13,14)15)11-16-8-4-3-5-9(18)10(8)19-11/h7H,3-6H2,1-2H3
InChIKeyDVPNUOSSPDBLRW-UHFFFAOYSA-N
XLogP3.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62749952) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is CC(C)N(CC(F)(F)F)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is DVPNUOSSPDBLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-7(2)17(6-12(13,14)15)11-16-8-4-3-5-9(18)10(8)19-11/h7H,3-6H2,1-2H3.
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 292.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62749952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).