(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one

C21H19FN2O3S — CID 99641854

IUPAC(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one
SMILESO=C([C@@H](O)[C@@H](O)c1nc2ccccc2s1)N1CC=C(c2ccccc2F)CC1
InChIInChI=1S/C21H19FN2O3S/c22-15-6-2-1-5-14(15)13-9-11-24(12-10-13)21(27)19(26)18(25)20-23-16-7-3-4-8-17(16)28-20/h1-9,18-19,25-26H,10-12H2/t18-,19+/m1/s1
InChIKeyZCXSGTFGJKQJAF-MOPGFXCFSA-N
MW398.46 g/mol
LogP3.15
Rot. Bonds4

About (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one

(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 99641854) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one
PubChem CID99641854
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one
SMILESO=C([C@@H](O)[C@@H](O)c1nc2ccccc2s1)N1CC=C(c2ccccc2F)CC1
InChIInChI=1S/C21H19FN2O3S/c22-15-6-2-1-5-14(15)13-9-11-24(12-10-13)21(27)19(26)18(25)20-23-16-7-3-4-8-17(16)28-20/h1-9,18-19,25-26H,10-12H2/t18-,19+/m1/s1
InChIKeyZCXSGTFGJKQJAF-MOPGFXCFSA-N
XLogP3.15
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one (CID 99641854) is (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one is O=C([C@@H](O)[C@@H](O)c1nc2ccccc2s1)N1CC=C(c2ccccc2F)CC1.
What is the InChIKey of (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is ZCXSGTFGJKQJAF-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-15-6-2-1-5-14(15)13-9-11-24(12-10-13)21(27)19(26)18(25)20-23-16-7-3-4-8-17(16)28-20/h1-9,18-19,25-26H,10-12H2/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one?
(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 398.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 99641854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).