3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid

C22H19FN2O4S — CID 86574873

IUPAC3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
SMILESCC1CN(c2cc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3cc2F)CC(C)O1
InChIInChI=1S/C22H19FN2O4S/c1-11-9-24(10-12(2)29-11)17-7-13-16(8-14(17)23)25-15-5-3-4-6-18(15)30-21(25)19(20(13)26)22(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,27,28)
InChIKeyZVPUUZUPPHLBCM-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.12
Rot. Bonds2

About 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid

3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid (PubChem CID 86574873) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
PubChem CID86574873
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
SMILESCC1CN(c2cc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3cc2F)CC(C)O1
InChIInChI=1S/C22H19FN2O4S/c1-11-9-24(10-12(2)29-11)17-7-13-16(8-14(17)23)25-15-5-3-4-6-18(15)30-21(25)19(20(13)26)22(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,27,28)
InChIKeyZVPUUZUPPHLBCM-UHFFFAOYSA-N
XLogP4.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid with MolForge

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Related Compounds

3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
CID 86574917
7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid
CID 71154433
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-methylidene-4-oxo-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67799847
4-[methyl-(1-methylpyrrolidin-3-yl)amino]-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147276
3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25101932
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147325
methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
CID 98041526
12-fluoro-9-oxo-6-thia-2-azatetracyclo[8.4.0.02,7.03,5]tetradeca-1(10),3(5),7,11,13-pentaene-8-carboxylic acid
CID 139771395
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55799891
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-thiophen-2-ylacetamide
CID 55877812
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421193

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid (CID 86574873) is 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid is CC1CN(c2cc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3cc2F)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The InChIKey is ZVPUUZUPPHLBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-11-9-24(10-12(2)29-11)17-7-13-16(8-14(17)23)25-15-5-3-4-6-18(15)30-21(25)19(20(13)26)22(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid is sourced from PubChem (CID 86574873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).