2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C16H17F2NOS — CID 64558717

IUPAC2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(Cc3ccc(F)cc3F)sc2C(O)C1
InChIInChI=1S/C16H17F2NOS/c1-16(2)7-12-15(13(20)8-16)21-14(19-12)5-9-3-4-10(17)6-11(9)18/h3-4,6,13,20H,5,7-8H2,1-2H3
InChIKeyUGWLJPZQJHZMNK-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.02
Rot. Bonds2

About 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 64558717) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID64558717
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(Cc3ccc(F)cc3F)sc2C(O)C1
InChIInChI=1S/C16H17F2NOS/c1-16(2)7-12-15(13(20)8-16)21-14(19-12)5-9-3-4-10(17)6-11(9)18/h3-4,6,13,20H,5,7-8H2,1-2H3
InChIKeyUGWLJPZQJHZMNK-UHFFFAOYSA-N
XLogP4.02
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol with MolForge

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Related Compounds

2-(3-fluorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 55032374
2-(5-chloro-2-fluorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62494069
2-(tert-butylsulfanylmethyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 65132754
2-[(2,4-dichlorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62091311
2-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 64561223
2-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-thiazol-4-amine
CID 83108024
2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62830365
2-(dimethylamino)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62754872
2-(2,4-difluorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62795813
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
2-(3-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62090425
2-(4-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62089745

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 64558717) is 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC1(C)Cc2nc(Cc3ccc(F)cc3F)sc2C(O)C1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is UGWLJPZQJHZMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-16(2)7-12-15(13(20)8-16)21-14(19-12)5-9-3-4-10(17)6-11(9)18/h3-4,6,13,20H,5,7-8H2,1-2H3.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 309.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 64558717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).