4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile

C13H13N3O2S — CID 171901779

IUPAC4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C13H13N3O2S/c14-6-5-11(17)12(18)9-3-1-8(2-4-9)10-7-19-13(15)16-10/h1-4,7,11-12,17-18H,5H2,(H2,15,16)
InChIKeyBEYCURAJQNOLES-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.70
Rot. Bonds4

About 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile

4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901779) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901779
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C13H13N3O2S/c14-6-5-11(17)12(18)9-3-1-8(2-4-9)10-7-19-13(15)16-10/h1-4,7,11-12,17-18H,5H2,(H2,15,16)
InChIKeyBEYCURAJQNOLES-UHFFFAOYSA-N
XLogP1.70
TPSA103.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propane-1,2,3-triol
CID 170818652
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858752
3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile
CID 171901714
9H-fluoren-9-ylmethyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170834987
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile
CID 169484130
4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-amine
CID 3762953
4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-amine
CID 2756846
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 88812082
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile (CID 171901779) is 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is BEYCURAJQNOLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-6-5-11(17)12(18)9-3-1-8(2-4-9)10-7-19-13(15)16-10/h1-4,7,11-12,17-18H,5H2,(H2,15,16).
What are the key properties of 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile?
4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 275.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).