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

C23H20F3N3O3S — CID 145443551

IUPACtrans-(1S,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C23H20F3N3O3S/c1-11-5-12(21-15(6-11)28-20(31-2)10-27-21)22-29-14-7-13(24)17(8-19(14)33-22)32-18-9-23(25,26)4-3-16(18)30/h5-8,10,16,18,30H,3-4,9H2,1-2H3/t16-,18-/m0/s1
InChIKeyXEGVGFOHGZPKQV-WMZOPIPTSA-N
MW475.49 g/mol
LogP5.29
Rot. Bonds4

About 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

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 (PubChem CID 145443551) has the molecular formula C23H20F3N3O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(1S,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexan-1-ol
PubChem CID145443551
Molecular FormulaC23H20F3N3O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Nametrans-(1S,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C23H20F3N3O3S/c1-11-5-12(21-15(6-11)28-20(31-2)10-27-21)22-29-14-7-13(24)17(8-19(14)33-22)32-18-9-23(25,26)4-3-16(18)30/h5-8,10,16,18,30H,3-4,9H2,1-2H3/t16-,18-/m0/s1
InChIKeyXEGVGFOHGZPKQV-WMZOPIPTSA-N
XLogP5.29
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@@H]5O)cc4s3)cc(C)cc2n1.
What is the InChIKey of 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?
The InChIKey is XEGVGFOHGZPKQV-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H20F3N3O3S/c1-11-5-12(21-15(6-11)28-20(31-2)10-27-21)22-29-14-7-13(24)17(8-19(14)33-22)32-18-9-23(25,26)4-3-16(18)30/h5-8,10,16,18,30H,3-4,9H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145443551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).