2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole

C15H13F2NS — CID 142394323

IUPAC2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(-c3cc(F)cc(F)c3)sc2=C(C)CC1
InChIInChI=1S/C15H13F2NS/c1-8-3-4-9(2)14-13(8)18-15(19-14)10-5-11(16)7-12(17)6-10/h5-7H,3-4H2,1-2H3
InChIKeyMPJGKBNVYXYXPN-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.22
Rot. Bonds1

About 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole

2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (PubChem CID 142394323) has the molecular formula C15H13F2NS and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
PubChem CID142394323
Molecular FormulaC15H13F2NS
Molecular Weight277.34 g/mol
Exact Mass277.07
IUPAC Name2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(-c3cc(F)cc(F)c3)sc2=C(C)CC1
InChIInChI=1S/C15H13F2NS/c1-8-3-4-9(2)14-13(8)18-15(19-14)10-5-11(16)7-12(17)6-10/h5-7H,3-4H2,1-2H3
InChIKeyMPJGKBNVYXYXPN-UHFFFAOYSA-N
XLogP3.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (CID 142394323) is 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is CC1=c2nc(-c3cc(F)cc(F)c3)sc2=C(C)CC1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The InChIKey is MPJGKBNVYXYXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NS/c1-8-3-4-9(2)14-13(8)18-15(19-14)10-5-11(16)7-12(17)6-10/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole has a molecular weight of 277.34 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 142394323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).