4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one

C13H11FN2OS — CID 57128679

IUPAC4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one
SMILESO=C1CN=CCC1Cc1nc2cc(F)ccc2s1
InChIInChI=1S/C13H11FN2OS/c14-9-1-2-12-10(6-9)16-13(18-12)5-8-3-4-15-7-11(8)17/h1-2,4,6,8H,3,5,7H2
InChIKeyTUDSWFZNTHTINO-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.64
Rot. Bonds2

About 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one

4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one (PubChem CID 57128679) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one.

Molecular Properties

Compound Name4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one
PubChem CID57128679
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one
SMILESO=C1CN=CCC1Cc1nc2cc(F)ccc2s1
InChIInChI=1S/C13H11FN2OS/c14-9-1-2-12-10(6-9)16-13(18-12)5-8-3-4-15-7-11(8)17/h1-2,4,6,8H,3,5,7H2
InChIKeyTUDSWFZNTHTINO-UHFFFAOYSA-N
XLogP2.64
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80519008
5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole
CID 66445630
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639
4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 43306339
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 82688216
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-ol
CID 139641694
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168686641
2-chloro-5-fluoro-1,3-benzothiazole;sulfuryl dichloride
CID 162161137

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one?
The IUPAC name of 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one (CID 57128679) is 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one.
What is the SMILES notation for 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one?
The canonical SMILES for 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one is O=C1CN=CCC1Cc1nc2cc(F)ccc2s1.
What is the InChIKey of 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one?
The InChIKey is TUDSWFZNTHTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c14-9-1-2-12-10(6-9)16-13(18-12)5-8-3-4-15-7-11(8)17/h1-2,4,6,8H,3,5,7H2.
What are the key properties of 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one?
4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one has a molecular weight of 262.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydro-2H-pyridin-3-one is sourced from PubChem (CID 57128679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).