2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide

C17H18N2O2S3 — CID 91560755

IUPAC2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide
SMILESCc1ccc2sc(SCC(c3ccccc3C)S(N)(=O)=O)nc2c1
InChIInChI=1S/C17H18N2O2S3/c1-11-7-8-15-14(9-11)19-17(23-15)22-10-16(24(18,20)21)13-6-4-3-5-12(13)2/h3-9,16H,10H2,1-2H3,(H2,18,20,21)
InChIKeyDYBOTTSXQMUKTL-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.04
Rot. Bonds5

About 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide

2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide (PubChem CID 91560755) has the molecular formula C17H18N2O2S3 and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide
PubChem CID91560755
Molecular FormulaC17H18N2O2S3
Molecular Weight378.54 g/mol
Exact Mass378.05
IUPAC Name2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide
SMILESCc1ccc2sc(SCC(c3ccccc3C)S(N)(=O)=O)nc2c1
InChIInChI=1S/C17H18N2O2S3/c1-11-7-8-15-14(9-11)19-17(23-15)22-10-16(24(18,20)21)13-6-4-3-5-12(13)2/h3-9,16H,10H2,1-2H3,(H2,18,20,21)
InChIKeyDYBOTTSXQMUKTL-UHFFFAOYSA-N
XLogP4.04
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide
CID 91142408
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)butane-1-sulfonamide
CID 91017725
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
CID 91005106
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 23848672
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
(5-methyl-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 43305034
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
CID 126960830
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 127243975

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide?
The IUPAC name of 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide (CID 91560755) is 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide.
What is the SMILES notation for 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide?
The canonical SMILES for 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide is Cc1ccc2sc(SCC(c3ccccc3C)S(N)(=O)=O)nc2c1.
What is the InChIKey of 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide?
The InChIKey is DYBOTTSXQMUKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S3/c1-11-7-8-15-14(9-11)19-17(23-15)22-10-16(24(18,20)21)13-6-4-3-5-12(13)2/h3-9,16H,10H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide?
2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide has a molecular weight of 378.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 91560755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).