2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C14H12FNOS — CID 62079667

IUPAC2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(Cc3cccc(F)c3)sc21
InChIInChI=1S/C14H12FNOS/c15-10-4-1-3-9(7-10)8-13-16-11-5-2-6-12(17)14(11)18-13/h1,3-4,7H,2,5-6,8H2
InChIKeyDYWDTWFZKOLMBF-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.39
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62079667) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62079667
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC Name2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(Cc3cccc(F)c3)sc21
InChIInChI=1S/C14H12FNOS/c15-10-4-1-3-9(7-10)8-13-16-11-5-2-6-12(17)14(11)18-13/h1,3-4,7H,2,5-6,8H2
InChIKeyDYWDTWFZKOLMBF-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078249
2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079484
2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975201
2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 107923868
2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66070456
2-fluoro-N-[(3-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 118240606
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
2-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975750
3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382671
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62089196
1-[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 61289018
4-(chloromethyl)-2-[(3-fluorophenyl)methyl]-1,3-thiazole
CID 61221053

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62079667) is 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(Cc3cccc(F)c3)sc21.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is DYWDTWFZKOLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c15-10-4-1-3-9(7-10)8-13-16-11-5-2-6-12(17)14(11)18-13/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 261.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62079667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).