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

C21H18F2N2O2S — CID 145443729

IUPAC6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole
SMILESCCC(C)Oc1cc2sc(-c3cc(F)cc4cc(OC)cnc34)nc2cc1F
InChIInChI=1S/C21H18F2N2O2S/c1-4-11(2)27-18-9-19-17(8-16(18)23)25-21(28-19)15-7-13(22)5-12-6-14(26-3)10-24-20(12)15/h5-11H,4H2,1-3H3
InChIKeyYAWIPUCEMYXESY-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.98
Rot. Bonds5

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

6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole (PubChem CID 145443729) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole
PubChem CID145443729
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole
SMILESCCC(C)Oc1cc2sc(-c3cc(F)cc4cc(OC)cnc34)nc2cc1F
InChIInChI=1S/C21H18F2N2O2S/c1-4-11(2)27-18-9-19-17(8-16(18)23)25-21(28-19)15-7-13(22)5-12-6-14(26-3)10-24-20(12)15/h5-11H,4H2,1-3H3
InChIKeyYAWIPUCEMYXESY-UHFFFAOYSA-N
XLogP5.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-Methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006267
6-Ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006268
6-Ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006273
cis-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)cyclobutanol (Homochiral)
CID 134182078
Rac-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-6-((trans-2-methoxycyclopentyl) oxy)benzo[d]thiazole
CID 134182295
Rac-trans-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)cyclopentanol
CID 134182420
Rac-trans-2-((5-fluoro-2-(7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)cyclopentanol
CID 134182422
Rac-cis-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[c]thiazol-6-yl)oxy)cyclopentanol
CID 134182460
Rac-cis-5-((5-fluoro-2-(2-methoxy-7-methyl)quinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)-2,2-dimethylcyclopentanol
CID 134182525
Rac-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-6-((cis-2-methoxycyclopentyl)oxy)benzo[d]thiazole
CID 134182533
US10730868, Ex. No. 39
CID 139548242
6-Methoxy-2-[2-(4-methoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155546195

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole?
The IUPAC name of 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole (CID 145443729) is 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole?
The canonical SMILES for 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole is CCC(C)Oc1cc2sc(-c3cc(F)cc4cc(OC)cnc34)nc2cc1F.
What is the InChIKey of 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole?
The InChIKey is YAWIPUCEMYXESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c1-4-11(2)27-18-9-19-17(8-16(18)23)25-21(28-19)15-7-13(22)5-12-6-14(26-3)10-24-20(12)15/h5-11H,4H2,1-3H3.
What are the key properties of 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole?
6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole has a molecular weight of 400.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole is sourced from PubChem (CID 145443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).