3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one

C19H15FN2O2S — CID 68605374

IUPAC3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(O)c2c(C)c(Cc3nc4cc(F)ccc4s3)c(=O)[nH]c2c1
InChIInChI=1S/C19H15FN2O2S/c1-9-5-14-18(15(23)6-9)10(2)12(19(24)22-14)8-17-21-13-7-11(20)3-4-16(13)25-17/h3-7,23H,8H2,1-2H3,(H,22,24)
InChIKeyDIYTZYBFGOXYCA-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.19
Rot. Bonds2

About 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one

3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one (PubChem CID 68605374) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one
PubChem CID68605374
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(O)c2c(C)c(Cc3nc4cc(F)ccc4s3)c(=O)[nH]c2c1
InChIInChI=1S/C19H15FN2O2S/c1-9-5-14-18(15(23)6-9)10(2)12(19(24)22-14)8-17-21-13-7-11(20)3-4-16(13)25-17/h3-7,23H,8H2,1-2H3,(H,22,24)
InChIKeyDIYTZYBFGOXYCA-UHFFFAOYSA-N
XLogP4.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one (CID 68605374) is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one is Cc1cc(O)c2c(C)c(Cc3nc4cc(F)ccc4s3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one?
The InChIKey is DIYTZYBFGOXYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-9-5-14-18(15(23)6-9)10(2)12(19(24)22-14)8-17-21-13-7-11(20)3-4-16(13)25-17/h3-7,23H,8H2,1-2H3,(H,22,24).
What are the key properties of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one?
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one has a molecular weight of 354.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-5-hydroxy-4,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 68605374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).