6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole

C24H21F3N2O2S — CID 175288090

IUPAC6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCCC(F)(F)C5)cc4s3)cc(C)cc2c1
InChIInChI=1S/C24H21F3N2O2S/c1-13-6-14-8-16(30-2)12-28-22(14)17(7-13)23-29-19-9-18(25)20(10-21(19)32-23)31-15-4-3-5-24(26,27)11-15/h6-10,12,15H,3-5,11H2,1-2H3/t15-/m0/s1
InChIKeyWGBQESPFIXWEPT-HNNXBMFYSA-N
MW458.51 g/mol
LogP6.92
Rot. Bonds4

About 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole

6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole (PubChem CID 175288090) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole
PubChem CID175288090
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCCC(F)(F)C5)cc4s3)cc(C)cc2c1
InChIInChI=1S/C24H21F3N2O2S/c1-13-6-14-8-16(30-2)12-28-22(14)17(7-13)23-29-19-9-18(25)20(10-21(19)32-23)31-15-4-3-5-24(26,27)11-15/h6-10,12,15H,3-5,11H2,1-2H3/t15-/m0/s1
InChIKeyWGBQESPFIXWEPT-HNNXBMFYSA-N
XLogP6.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole?
The IUPAC name of 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole (CID 175288090) is 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole?
The canonical SMILES for 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCCC(F)(F)C5)cc4s3)cc(C)cc2c1.
What is the InChIKey of 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole?
The InChIKey is WGBQESPFIXWEPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S/c1-13-6-14-8-16(30-2)12-28-22(14)17(7-13)23-29-19-9-18(25)20(10-21(19)32-23)31-15-4-3-5-24(26,27)11-15/h6-10,12,15H,3-5,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole?
6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole has a molecular weight of 458.51 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole is sourced from PubChem (CID 175288090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).