2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole

C21H18ClFN2O3S — CID 134181369

IUPAC2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole
SMILESCOCC(C)Oc1cc2sc(-c3cc(Cl)cc4cc(OC)cnc34)nc2cc1F
InChIInChI=1S/C21H18ClFN2O3S/c1-11(10-26-2)28-18-8-19-17(7-16(18)23)25-21(29-19)15-6-13(22)4-12-5-14(27-3)9-24-20(12)15/h4-9,11H,10H2,1-3H3
InChIKeyPUUGJNWPMFRTJQ-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.73
Rot. Bonds6

About 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole

2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole (PubChem CID 134181369) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole
PubChem CID134181369
Molecular FormulaC21H18ClFN2O3S
Molecular Weight432.90 g/mol
Exact Mass432.07
IUPAC Name2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole
SMILESCOCC(C)Oc1cc2sc(-c3cc(Cl)cc4cc(OC)cnc34)nc2cc1F
InChIInChI=1S/C21H18ClFN2O3S/c1-11(10-26-2)28-18-8-19-17(7-16(18)23)25-21(29-19)15-6-13(22)4-12-5-14(27-3)9-24-20(12)15/h4-9,11H,10H2,1-3H3
InChIKeyPUUGJNWPMFRTJQ-UHFFFAOYSA-N
XLogP5.73
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole with MolForge

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Related Compounds

2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate
CID 134181566
[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate
CID 134180941
[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
CID 134181567
(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 134180418
[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate
CID 160512539
[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid
CID 155057613
[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate
CID 159934368
5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one
CID 134180675
[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
CID 134181564
[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
CID 155057627
[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate
CID 139523009
[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
CID 139522583

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole?
The IUPAC name of 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole (CID 134181369) is 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole.
What is the SMILES notation for 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole?
The canonical SMILES for 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole is COCC(C)Oc1cc2sc(-c3cc(Cl)cc4cc(OC)cnc34)nc2cc1F.
What is the InChIKey of 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole?
The InChIKey is PUUGJNWPMFRTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-11(10-26-2)28-18-8-19-17(7-16(18)23)25-21(29-19)15-6-13(22)4-12-5-14(27-3)9-24-20(12)15/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole?
2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole has a molecular weight of 432.90 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-6-(1-methoxypropan-2-yloxy)-1,3-benzothiazole is sourced from PubChem (CID 134181369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).