(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile

C14H13BrN2OS — CID 125495150

IUPAC(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
SMILESN#C[C@H](c1cccc(Br)c1)[C@H](CCO)c1cncs1
InChIInChI=1S/C14H13BrN2OS/c15-11-3-1-2-10(6-11)13(7-16)12(4-5-18)14-8-17-9-19-14/h1-3,6,8-9,12-13,18H,4-5H2/t12-,13+/m0/s1
InChIKeyXDQGOKKBGLNVTF-QWHCGFSZSA-N
MW337.24 g/mol
LogP3.68
Rot. Bonds5

About (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile

(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile (PubChem CID 125495150) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile.

Molecular Properties

Compound Name(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
PubChem CID125495150
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
SMILESN#C[C@H](c1cccc(Br)c1)[C@H](CCO)c1cncs1
InChIInChI=1S/C14H13BrN2OS/c15-11-3-1-2-10(6-11)13(7-16)12(4-5-18)14-8-17-9-19-14/h1-3,6,8-9,12-13,18H,4-5H2/t12-,13+/m0/s1
InChIKeyXDQGOKKBGLNVTF-QWHCGFSZSA-N
XLogP3.68
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495151
(2R,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495077
(2R,3R)-3-(5-fluorothiophen-2-yl)-5-hydroxy-2-phenylpentanenitrile
CID 125488716
2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641517
5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole
CID 112645361
(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile
CID 125492420
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
5-[[(R)-(3-bromophenyl)-phenylmethyl]sulfanylmethyl]-1,3-thiazole
CID 175708552
2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872
(2R,3R)-5-hydroxy-3-(6-methoxy-2-pyridinyl)-2-phenylpentanenitrile
CID 125488374
4-amino-2-(3-bromophenyl)butan-1-ol
CID 115045172
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
The IUPAC name of (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile (CID 125495150) is (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile.
What is the SMILES notation for (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
The canonical SMILES for (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile is N#C[C@H](c1cccc(Br)c1)[C@H](CCO)c1cncs1.
What is the InChIKey of (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
The InChIKey is XDQGOKKBGLNVTF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-11-3-1-2-10(6-11)13(7-16)12(4-5-18)14-8-17-9-19-14/h1-3,6,8-9,12-13,18H,4-5H2/t12-,13+/m0/s1.
What are the key properties of (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile has a molecular weight of 337.24 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile is sourced from PubChem (CID 125495150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).