2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole

C16H17N3O3S2 — CID 122701756

IUPAC2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H17N3O3S2/c1-10-8-17-15(18-9-10)14(22-3)11(2)24(20,21)16-19-12-6-4-5-7-13(12)23-16/h4-9,11,14H,1-3H3/t11-,14-/m0/s1
InChIKeyQSQWSUMKSXGXBF-FZMZJTMJSA-N
MW363.46 g/mol
LogP2.94
Rot. Bonds5

About 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole

2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole (PubChem CID 122701756) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
PubChem CID122701756
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H17N3O3S2/c1-10-8-17-15(18-9-10)14(22-3)11(2)24(20,21)16-19-12-6-4-5-7-13(12)23-16/h4-9,11,14H,1-3H3/t11-,14-/m0/s1
InChIKeyQSQWSUMKSXGXBF-FZMZJTMJSA-N
XLogP2.94
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-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

2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 122702435
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-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
(1R,2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(5-methylpyrimidin-2-yl)propan-1-ol;2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,3-benzothiazole
CID 159606122
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide
CID 175368644
(1R,2S)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702201

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole (CID 122701756) is 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole is CO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole?
The InChIKey is QSQWSUMKSXGXBF-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-10-8-17-15(18-9-10)14(22-3)11(2)24(20,21)16-19-12-6-4-5-7-13(12)23-16/h4-9,11,14H,1-3H3/t11-,14-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole?
2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole has a molecular weight of 363.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 122701756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).