2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C19H19NO3S2 — CID 58145094

IUPAC2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3scnc3c2)cc1
InChIInChI=1S/C19H19NO3S2/c1-13(2)25(22,23)11-14-3-6-16(7-4-14)18(21)10-15-5-8-19-17(9-15)20-12-24-19/h3-9,12-13H,10-11H2,1-2H3
InChIKeyRFKWQHNPFMXYIC-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.04
Rot. Bonds6

About 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58145094) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58145094
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Name2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3scnc3c2)cc1
InChIInChI=1S/C19H19NO3S2/c1-13(2)25(22,23)11-14-3-6-16(7-4-14)18(21)10-15-5-8-19-17(9-15)20-12-24-19/h3-9,12-13H,10-11H2,1-2H3
InChIKeyRFKWQHNPFMXYIC-UHFFFAOYSA-N
XLogP4.04
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144813
2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145593
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
2-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145705
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
1-(1,3-benzothiazol-5-yl)-2-(methylamino)ethanone
CID 82492234
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145169
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58145094) is 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3scnc3c2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is RFKWQHNPFMXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S2/c1-13(2)25(22,23)11-14-3-6-16(7-4-14)18(21)10-15-5-8-19-17(9-15)20-12-24-19/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 373.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58145094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).