6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one

C15H12F3NOS — CID 176990160

IUPAC6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CCc2nc(-c3cc(F)cc(F)c3F)sc2C1=O
InChIInChI=1S/C15H12F3NOS/c1-15(2)4-3-10-12(13(15)20)21-14(19-10)8-5-7(16)6-9(17)11(8)18/h5-6H,3-4H2,1-2H3
InChIKeyGZWNDDHHILVXHC-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.38
Rot. Bonds1

About 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one

6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 176990160) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID176990160
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CCc2nc(-c3cc(F)cc(F)c3F)sc2C1=O
InChIInChI=1S/C15H12F3NOS/c1-15(2)4-3-10-12(13(15)20)21-14(19-10)8-5-7(16)6-9(17)11(8)18/h5-6H,3-4H2,1-2H3
InChIKeyGZWNDDHHILVXHC-UHFFFAOYSA-N
XLogP4.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one (CID 176990160) is 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one is CC1(C)CCc2nc(-c3cc(F)cc(F)c3F)sc2C1=O.
What is the InChIKey of 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is GZWNDDHHILVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-15(2)4-3-10-12(13(15)20)21-14(19-10)8-5-7(16)6-9(17)11(8)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one?
6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 311.33 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 176990160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).