(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol

C20H18FN3O3S — CID 134180418

IUPAC(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H](C)CO)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H18FN3O3S/c1-10-4-12(19-15(5-10)23-18(26-3)8-22-19)20-24-14-6-13(21)16(7-17(14)28-20)27-11(2)9-25/h4-8,11,25H,9H2,1-3H3/t11-/m1/s1
InChIKeyNWXQMPSQRZPQJC-LLVKDONJSA-N
MW399.45 g/mol
LogP4.12
Rot. Bonds5

About (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol

(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol (PubChem CID 134180418) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
PubChem CID134180418
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H](C)CO)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H18FN3O3S/c1-10-4-12(19-15(5-10)23-18(26-3)8-22-19)20-24-14-6-13(21)16(7-17(14)28-20)27-11(2)9-25/h4-8,11,25H,9H2,1-3H3/t11-/m1/s1
InChIKeyNWXQMPSQRZPQJC-LLVKDONJSA-N
XLogP4.12
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate
CID 145443816
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
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid
CID 155057773
[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate
CID 139522456
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-(6-fluoro-3-pyridinyl)carbamate
CID 139522891
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
CID 139522476
[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-propylpyrimidin-5-yl)carbamate
CID 139522754
3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamic acid
CID 155057736
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid
CID 155057706
2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate
CID 145443775
[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methylpyridazin-4-yl)carbamate
CID 139522934
methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate
CID 139508630

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
The IUPAC name of (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol (CID 134180418) is (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol is COc1cnc2c(-c3nc4cc(F)c(O[C@H](C)CO)cc4s3)cc(C)cc2n1.
What is the InChIKey of (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
The InChIKey is NWXQMPSQRZPQJC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-10-4-12(19-15(5-10)23-18(26-3)8-22-19)20-24-14-6-13(21)16(7-17(14)28-20)27-11(2)9-25/h4-8,11,25H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol has a molecular weight of 399.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol is sourced from PubChem (CID 134180418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).