2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C21H23NO3S2 — CID 58145593

IUPAC2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)C)cc2)c(C)c2scnc12
InChIInChI=1S/C21H23NO3S2/c1-13(2)27(24,25)11-16-5-7-17(8-6-16)19(23)10-18-9-14(3)20-21(15(18)4)26-12-22-20/h5-9,12-13H,10-11H2,1-4H3
InChIKeySHKXNGBCWHUCDT-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.66
Rot. Bonds6

About 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58145593) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58145593
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Name2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)C)cc2)c(C)c2scnc12
InChIInChI=1S/C21H23NO3S2/c1-13(2)27(24,25)11-16-5-7-17(8-6-16)19(23)10-18-9-14(3)20-21(15(18)4)26-12-22-20/h5-9,12-13H,10-11H2,1-4H3
InChIKeySHKXNGBCWHUCDT-UHFFFAOYSA-N
XLogP4.66
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone with MolForge

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Related Compounds

2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145094
2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144813
2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145036
2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145280
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
2-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145705
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595
2-cyclohexyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145691
N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfinylamino)benzamide
CID 71168829

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58145593) is 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is Cc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)C)cc2)c(C)c2scnc12.
What is the InChIKey of 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is SHKXNGBCWHUCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-13(2)27(24,25)11-16-5-7-17(8-6-16)19(23)10-18-9-14(3)20-21(15(18)4)26-12-22-20/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 401.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58145593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).