2-(1-phenylethylsulfonyl)-1,3-benzothiazole

C15H13NO2S2 — CID 13383609

IUPAC2-(1-phenylethylsulfonyl)-1,3-benzothiazole
SMILESCC(c1ccccc1)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H13NO2S2/c1-11(12-7-3-2-4-8-12)20(17,18)15-16-13-9-5-6-10-14(13)19-15/h2-11H,1H3
InChIKeyGXLDFUFCRZHTIX-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.83
Rot. Bonds3

About 2-(1-phenylethylsulfonyl)-1,3-benzothiazole

2-(1-phenylethylsulfonyl)-1,3-benzothiazole (PubChem CID 13383609) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(1-phenylethylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-phenylethylsulfonyl)-1,3-benzothiazole
PubChem CID13383609
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name2-(1-phenylethylsulfonyl)-1,3-benzothiazole
SMILESCC(c1ccccc1)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H13NO2S2/c1-11(12-7-3-2-4-8-12)20(17,18)15-16-13-9-5-6-10-14(13)19-15/h2-11H,1H3
InChIKeyGXLDFUFCRZHTIX-UHFFFAOYSA-N
XLogP3.83
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-phenylethylsulfonyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 122702435
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
methane;2-[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 160855783
2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
CID 122701756
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
CID 44604971
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
CID 46206407

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-(1-phenylethylsulfonyl)-1,3-benzothiazole (CID 13383609) is 2-(1-phenylethylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1-phenylethylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-(1-phenylethylsulfonyl)-1,3-benzothiazole is CC(c1ccccc1)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1-phenylethylsulfonyl)-1,3-benzothiazole?
The InChIKey is GXLDFUFCRZHTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-11(12-7-3-2-4-8-12)20(17,18)15-16-13-9-5-6-10-14(13)19-15/h2-11H,1H3.
What are the key properties of 2-(1-phenylethylsulfonyl)-1,3-benzothiazole?
2-(1-phenylethylsulfonyl)-1,3-benzothiazole has a molecular weight of 303.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 13383609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).