3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid

C22H19FN4O5S — CID 146500628

IUPAC3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC5CN(C(=O)O)CC5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C22H19FN4O5S/c1-10-3-11(20-14(4-10)25-19(31-2)7-24-20)21-26-13-5-12(23)16(6-18(13)33-21)32-17-9-27(22(29)30)8-15(17)28/h3-7,15,17,28H,8-9H2,1-2H3,(H,29,30)
InChIKeyJYPZXPBHTBYODV-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.46
Rot. Bonds4

About 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid

3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 146500628) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID146500628
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC5CN(C(=O)O)CC5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C22H19FN4O5S/c1-10-3-11(20-14(4-10)25-19(31-2)7-24-20)21-26-13-5-12(23)16(6-18(13)33-21)32-17-9-27(22(29)30)8-15(17)28/h3-7,15,17,28H,8-9H2,1-2H3,(H,29,30)
InChIKeyJYPZXPBHTBYODV-UHFFFAOYSA-N
XLogP3.46
TPSA117.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexan-1-ol
CID 145443551
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate
CID 134182290
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate
CID 142751076
[(1R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate
CID 146554715
[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate
CID 134182431
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(5-cyano-3-pyridinyl)carbamate
CID 139548334
[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
CID 134182320
[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate
CID 159411049
(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 134180418
[3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 145443569
2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
CID 139533312
(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
CID 134182423

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid (CID 146500628) is 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid is COc1cnc2c(-c3nc4cc(F)c(OC5CN(C(=O)O)CC5O)cc4s3)cc(C)cc2n1.
What is the InChIKey of 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is JYPZXPBHTBYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-10-3-11(20-14(4-10)25-19(31-2)7-24-20)21-26-13-5-12(23)16(6-18(13)33-21)32-17-9-27(22(29)30)8-15(17)28/h3-7,15,17,28H,8-9H2,1-2H3,(H,29,30).
What are the key properties of 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid?
3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146500628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).