3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile

C6H4N2OS — CID 86690969

IUPAC3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile
SMILESN#CC=C(O)c1cncs1
InChIInChI=1S/C6H4N2OS/c7-2-1-5(9)6-3-8-4-10-6/h1,3-4,9H
InChIKeyWKQSGGYIJFVKGP-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.57
Rot. Bonds1

About 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile

3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile (PubChem CID 86690969) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile
PubChem CID86690969
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile
SMILESN#CC=C(O)c1cncs1
InChIInChI=1S/C6H4N2OS/c7-2-1-5(9)6-3-8-4-10-6/h1,3-4,9H
InChIKeyWKQSGGYIJFVKGP-UHFFFAOYSA-N
XLogP1.57
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-but-2-en-2-yl]-1,3-thiazole
CID 144852945
N'-(1,3-thiazole-5-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 139226744
1,3-thiazole-5-carbothiohydrazide
CID 88657254
(1,3-thiazole-5-carbonylamino)carbamic acid
CID 123379520
4-[1-(1,3-thiazol-5-yl)ethenyl]benzonitrile
CID 18925381
1,3-thiazole-5-carboxamide;hydrobromide
CID 164945589
lithium 1,3-thiazole-5-carboxylate
CID 67211399
N'-hydroxy-1,3-thiazole-5-carboximidamide
CID 55281090
methanesulfonic acid;1,3-thiazole-5-carboxamide
CID 174614259
N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 23525711
5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3-thiazole
CID 155706862
N-(4-hydroxybutyl)-1,3-thiazole-5-carboxamide
CID 107168303

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile (CID 86690969) is 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile is N#CC=C(O)c1cncs1.
What is the InChIKey of 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile?
The InChIKey is WKQSGGYIJFVKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c7-2-1-5(9)6-3-8-4-10-6/h1,3-4,9H.
What are the key properties of 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile?
3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile has a molecular weight of 152.18 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1,3-thiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 86690969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).