2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole

C15H17N3O2S2 — CID 122702435

IUPAC2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
SMILESCc1cnn([C@H](C)[C@H](C)S(=O)(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C15H17N3O2S2/c1-10-8-16-18(9-10)11(2)12(3)22(19,20)15-17-13-6-4-5-7-14(13)21-15/h4-9,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyJGRVJGVTAZTEAK-NEPJUHHUSA-N
MW335.45 g/mol
LogP3.22
Rot. Bonds4

About 2-[(2S,3R)-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 (PubChem CID 122702435) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
PubChem CID122702435
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
SMILESCc1cnn([C@H](C)[C@H](C)S(=O)(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C15H17N3O2S2/c1-10-8-16-18(9-10)11(2)12(3)22(19,20)15-17-13-6-4-5-7-14(13)21-15/h4-9,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyJGRVJGVTAZTEAK-NEPJUHHUSA-N
XLogP3.22
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-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

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
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95759659
(2S,3R)-3-(4-methylpyrazol-1-yl)butane-2-sulfonamide
CID 122702024
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 70756164
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 95881202
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole (CID 122702435) is 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole is Cc1cnn([C@H](C)[C@H](C)S(=O)(=O)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole?
The InChIKey is JGRVJGVTAZTEAK-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-10-8-16-18(9-10)11(2)12(3)22(19,20)15-17-13-6-4-5-7-14(13)21-15/h4-9,11-12H,1-3H3/t11-,12+/m1/s1.
What are the key properties of 2-[(2S,3R)-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 has a molecular weight of 335.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 122702435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).