(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide

C21H19NO2S — CID 177415708

IUPAC(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(C)cc([C@@]2(c3ccccc3)NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C21H19NO2S/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)19-10-6-7-11-20(19)25(23,24)22-21/h3-14,22H,1-2H3/t21-/m1/s1
InChIKeyLDCMFRHGXYOPOE-OAQYLSRUSA-N
MW349.46 g/mol
LogP3.89
Rot. Bonds2

About (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide

(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide (PubChem CID 177415708) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide
PubChem CID177415708
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(C)cc([C@@]2(c3ccccc3)NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C21H19NO2S/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)19-10-6-7-11-20(19)25(23,24)22-21/h3-14,22H,1-2H3/t21-/m1/s1
InChIKeyLDCMFRHGXYOPOE-OAQYLSRUSA-N
XLogP3.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylphenyl)-9,9-diphenylfluorene
CID 159307684
3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol
CID 131842760
(3S)-3-cyclohexyl-3-methyl-2H-1,2-benzothiazole 1,1-dioxide
CID 10706827
[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol
CID 134961236
ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 155931701
2,3,5-trimethyl-3-phenyl-1,2-benzothiazole 1,1-dioxide
CID 510612
1,3-dimethyldibenzothiophene 5,5-dioxide
CID 58420751
spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1λ6,2-benzothiazine] 1',1'-dioxide
CID 10660804
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333
1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 10500043
2-(15N)nitroso-3,3-diphenyl-1,2-benzothiazole 1,1-dioxide
CID 169007962
1-(4-methylphenyl)-9,9-diphenylfluorene
CID 123914511

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide (CID 177415708) is (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide is Cc1cc(C)cc([C@@]2(c3ccccc3)NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is LDCMFRHGXYOPOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)19-10-6-7-11-20(19)25(23,24)22-21/h3-14,22H,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide?
(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 349.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 177415708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).