6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

C20H19FN2O2S — CID 51338958

IUPAC6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(C(=O)N3CCCC3c3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C20H19FN2O2S/c1-12-19(24)22-16-11-14(6-9-18(16)26-12)20(25)23-10-2-3-17(23)13-4-7-15(21)8-5-13/h4-9,11-12,17H,2-3,10H2,1H3,(H,22,24)
InChIKeyPVBWQBQTKDTJJA-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.24
Rot. Bonds2

About 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 51338958) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID51338958
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(C(=O)N3CCCC3c3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C20H19FN2O2S/c1-12-19(24)22-16-11-14(6-9-18(16)26-12)20(25)23-10-2-3-17(23)13-4-7-15(21)8-5-13/h4-9,11-12,17H,2-3,10H2,1H3,(H,22,24)
InChIKeyPVBWQBQTKDTJJA-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 124690618
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 94617936
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 70770514

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 51338958) is 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(C(=O)N3CCCC3c3ccc(F)cc3)cc2NC1=O.
What is the InChIKey of 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is PVBWQBQTKDTJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-12-19(24)22-16-11-14(6-9-18(16)26-12)20(25)23-10-2-3-17(23)13-4-7-15(21)8-5-13/h4-9,11-12,17H,2-3,10H2,1H3,(H,22,24).
What are the key properties of 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 370.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 51338958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).