6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

C22H23FN2O5S — CID 146124082

IUPAC6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCC(O)(Cc4cccc(F)c4)C3)cc2S1(=O)=O
InChIInChI=1S/C22H23FN2O5S/c1-14(2)25-21(27)18-7-6-16(11-19(18)31(25,29)30)20(26)24-9-8-22(28,13-24)12-15-4-3-5-17(23)10-15/h3-7,10-11,14,28H,8-9,12-13H2,1-2H3
InChIKeyBDNIOJSAJAKPSC-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.20
Rot. Bonds4

About 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 146124082) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID146124082
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCC(O)(Cc4cccc(F)c4)C3)cc2S1(=O)=O
InChIInChI=1S/C22H23FN2O5S/c1-14(2)25-21(27)18-7-6-16(11-19(18)31(25,29)30)20(26)24-9-8-22(28,13-24)12-15-4-3-5-17(23)10-15/h3-7,10-11,14,28H,8-9,12-13H2,1-2H3
InChIKeyBDNIOJSAJAKPSC-UHFFFAOYSA-N
XLogP2.20
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dimethylquinoxalin-6-yl)-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
CID 139007249
6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 55850105
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 139007233
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
CID 70712511
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
CID 55822548
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 138993033
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (CID 146124082) is 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is CC(C)N1C(=O)c2ccc(C(=O)N3CCC(O)(Cc4cccc(F)c4)C3)cc2S1(=O)=O.
What is the InChIKey of 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is BDNIOJSAJAKPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-14(2)25-21(27)18-7-6-16(11-19(18)31(25,29)30)20(26)24-9-8-22(28,13-24)12-15-4-3-5-17(23)10-15/h3-7,10-11,14,28H,8-9,12-13H2,1-2H3.
What are the key properties of 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 446.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 146124082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).