(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile

C18H16N2O2S2 — CID 7425646

IUPAC(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile
SMILESCCOc1ccccc1[C@@H](O)[C@H](C#N)Sc1nc2ccccc2s1
InChIInChI=1S/C18H16N2O2S2/c1-2-22-14-9-5-3-7-12(14)17(21)16(11-19)24-18-20-13-8-4-6-10-15(13)23-18/h3-10,16-17,21H,2H2,1H3/t16-,17+/m0/s1
InChIKeyWVMUWPXNOOIZBT-DLBZAZTESA-N
MW356.47 g/mol
LogP4.41
Rot. Bonds6

About (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile

(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile (PubChem CID 7425646) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile
PubChem CID7425646
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile
SMILESCCOc1ccccc1[C@@H](O)[C@H](C#N)Sc1nc2ccccc2s1
InChIInChI=1S/C18H16N2O2S2/c1-2-22-14-9-5-3-7-12(14)17(21)16(11-19)24-18-20-13-8-4-6-10-15(13)23-18/h3-10,16-17,21H,2H2,1H3/t16-,17+/m0/s1
InChIKeyWVMUWPXNOOIZBT-DLBZAZTESA-N
XLogP4.41
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile
CID 7425643
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
(1S)-1-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]propan-1-amine
CID 104630959
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 6175429
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide
CID 43368991
1-(2-ethoxyphenyl)-3-methoxy-2-methylpropan-1-ol
CID 115624872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile?
The IUPAC name of (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile (CID 7425646) is (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile?
The canonical SMILES for (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile is CCOc1ccccc1[C@@H](O)[C@H](C#N)Sc1nc2ccccc2s1.
What is the InChIKey of (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile?
The InChIKey is WVMUWPXNOOIZBT-DLBZAZTESA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-2-22-14-9-5-3-7-12(14)17(21)16(11-19)24-18-20-13-8-4-6-10-15(13)23-18/h3-10,16-17,21H,2H2,1H3/t16-,17+/m0/s1.
What are the key properties of (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile?
(2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile has a molecular weight of 356.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 7425646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).