2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone

C23H19N3O3S2 — CID 157247303

IUPAC2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc2cnsc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ncccn2)cc1
InChIInChI=1S/C23H19N3O3S2/c27-21(10-15-2-3-17-13-26-30-22(17)11-15)20-12-19(20)16-4-6-18(7-5-16)31(28,29)14-23-24-8-1-9-25-23/h1-9,11,13,19-20H,10,12,14H2/t19?,20-/m1/s1
InChIKeyHNCKEXDVPQXWMC-GFOWMXPYSA-N
MW449.56 g/mol
LogP3.98
Rot. Bonds7

About 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone

2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone (PubChem CID 157247303) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
PubChem CID157247303
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC Name2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc2cnsc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ncccn2)cc1
InChIInChI=1S/C23H19N3O3S2/c27-21(10-15-2-3-17-13-26-30-22(17)11-15)20-12-19(20)16-4-6-18(7-5-16)31(28,29)14-23-24-8-1-9-25-23/h1-9,11,13,19-20H,10,12,14H2/t19?,20-/m1/s1
InChIKeyHNCKEXDVPQXWMC-GFOWMXPYSA-N
XLogP3.98
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone with MolForge

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Related Compounds

2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 157247306
1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone
CID 160768487
2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane
CID 160663527
2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 160700648
1-[4-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]phenyl]-3-pyridin-2-ylpropan-1-one
CID 157247308
2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
CID 159296844
2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
CID 149052373
1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
CID 157088276
3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide
CID 157247305
(1R)-N-(1,2-benzothiazol-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 139505454
2-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylcyclopropyl)ethanone
CID 114974399
3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one
CID 169424755

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The IUPAC name of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone (CID 157247303) is 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone.
What is the SMILES notation for 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The canonical SMILES for 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone is O=C(Cc1ccc2cnsc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ncccn2)cc1.
What is the InChIKey of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The InChIKey is HNCKEXDVPQXWMC-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c27-21(10-15-2-3-17-13-26-30-22(17)11-15)20-12-19(20)16-4-6-18(7-5-16)31(28,29)14-23-24-8-1-9-25-23/h1-9,11,13,19-20H,10,12,14H2/t19?,20-/m1/s1.
What are the key properties of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone has a molecular weight of 449.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 157247303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).