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

C24H20N2O3S2 — CID 157247306

IUPAC2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc2cnsc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ccccn2)cc1
InChIInChI=1S/C24H20N2O3S2/c27-23(11-16-4-5-18-14-26-30-24(18)12-16)22-13-21(22)17-6-8-20(9-7-17)31(28,29)15-19-3-1-2-10-25-19/h1-10,12,14,21-22H,11,13,15H2/t21?,22-/m1/s1
InChIKeyDXYQJUDLYZMESL-FOIFJWKZSA-N
MW448.57 g/mol
LogP4.58
Rot. Bonds7

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

2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone (PubChem CID 157247306) has the molecular formula C24H20N2O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
PubChem CID157247306
Molecular FormulaC24H20N2O3S2
Molecular Weight448.57 g/mol
Exact Mass448.09
IUPAC Name2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc2cnsc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ccccn2)cc1
InChIInChI=1S/C24H20N2O3S2/c27-23(11-16-4-5-18-14-26-30-24(18)12-16)22-13-21(22)17-6-8-20(9-7-17)31(28,29)15-19-3-1-2-10-25-19/h1-10,12,14,21-22H,11,13,15H2/t21?,22-/m1/s1
InChIKeyDXYQJUDLYZMESL-FOIFJWKZSA-N
XLogP4.58
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The IUPAC name of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone (CID 157247306) is 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone.
What is the SMILES notation for 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The canonical SMILES for 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone is O=C(Cc1ccc2cnsc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ccccn2)cc1.
What is the InChIKey of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The InChIKey is DXYQJUDLYZMESL-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H20N2O3S2/c27-23(11-16-4-5-18-14-26-30-24(18)12-16)22-13-21(22)17-6-8-20(9-7-17)31(28,29)15-19-3-1-2-10-25-19/h1-10,12,14,21-22H,11,13,15H2/t21?,22-/m1/s1.
What are the key properties of 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 157247306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).