(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

C31H32N6O2S4 — CID 159606122

IUPAC(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
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)Sc1nc2ccccc2s1.Cc1cnc([C@@H](O)[C@H](C)Sc2nc3ccccc3s2)nc1
InChIInChI=1S/C16H17N3OS2.C15H15N3OS2/c1-10-8-17-15(18-9-10)14(20-3)11(2)21-16-19-12-6-4-5-7-13(12)22-16;1-9-7-16-14(17-8-9)13(19)10(2)20-15-18-11-5-3-4-6-12(11)21-15/h4-9,11,14H,1-3H3;3-8,10,13,19H,1-2H3/t11-,14-;10-,13-/m00/s1
InChIKeyMMCGZSZIZZKZTQ-LKALZSDTSA-N
MW648.91 g/mol
LogP7.87
Rot. Bonds9

About (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

(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 (PubChem CID 159606122) has the molecular formula C31H32N6O2S4 and a molecular weight of 648.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159606122
Molecular FormulaC31H32N6O2S4
Molecular Weight648.91 g/mol
Exact Mass648.15
IUPAC Name(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
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)Sc1nc2ccccc2s1.Cc1cnc([C@@H](O)[C@H](C)Sc2nc3ccccc3s2)nc1
InChIInChI=1S/C16H17N3OS2.C15H15N3OS2/c1-10-8-17-15(18-9-10)14(20-3)11(2)21-16-19-12-6-4-5-7-13(12)22-16;1-9-7-16-14(17-8-9)13(19)10(2)20-15-18-11-5-3-4-6-12(11)21-15/h4-9,11,14H,1-3H3;3-8,10,13,19H,1-2H3/t11-,14-;10-,13-/m00/s1
InChIKeyMMCGZSZIZZKZTQ-LKALZSDTSA-N
XLogP7.87
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
CID 122701756
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
CID 4267801
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile
CID 7425646
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H](c1ncc(C)cn1)[C@H](C)Sc1nc2ccccc2s1.Cc1cnc([C@@H](O)[C@H](C)Sc2nc3ccccc3s2)nc1.
What is the InChIKey of (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?
The InChIKey is MMCGZSZIZZKZTQ-LKALZSDTSA-N. The full InChI is InChI=1S/C16H17N3OS2.C15H15N3OS2/c1-10-8-17-15(18-9-10)14(20-3)11(2)21-16-19-12-6-4-5-7-13(12)22-16;1-9-7-16-14(17-8-9)13(19)10(2)20-15-18-11-5-3-4-6-12(11)21-15/h4-9,11,14H,1-3H3;3-8,10,13,19H,1-2H3/t11-,14-;10-,13-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 648.91 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159606122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).