2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile

C13H10N2OS — CID 174560732

IUPAC2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile
SMILESC=CCOc1ccc(-c2nccs2)cc1C#N
InChIInChI=1S/C13H10N2OS/c1-2-6-16-12-4-3-10(8-11(12)9-14)13-15-5-7-17-13/h2-5,7-8H,1,6H2
InChIKeyVEZGODNGRXUDTQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.25
Rot. Bonds4

About 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile

2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile (PubChem CID 174560732) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile
PubChem CID174560732
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile
SMILESC=CCOc1ccc(-c2nccs2)cc1C#N
InChIInChI=1S/C13H10N2OS/c1-2-6-16-12-4-3-10(8-11(12)9-14)13-15-5-7-17-13/h2-5,7-8H,1,6H2
InChIKeyVEZGODNGRXUDTQ-UHFFFAOYSA-N
XLogP3.25
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843958
2-(4-prop-2-enylphenyl)-1,3-thiazole
CID 91383546
5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile
CID 158056078
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
2-(3-prop-2-enylphenyl)-1,3-thiazole
CID 141281428
5-azido-2-prop-2-enoxybenzonitrile
CID 141423066
ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469749
2-(3-aminopyrrolidin-1-yl)-5-(1,3-thiazol-2-yl)benzonitrile;hydrochloride
CID 67060685
2-[3,4-bis(phenylmethoxy)phenyl]-1,3-thiazole
CID 25131159
2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile (CID 174560732) is 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile is C=CCOc1ccc(-c2nccs2)cc1C#N.
What is the InChIKey of 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile?
The InChIKey is VEZGODNGRXUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-2-6-16-12-4-3-10(8-11(12)9-14)13-15-5-7-17-13/h2-5,7-8H,1,6H2.
What are the key properties of 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile?
2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile has a molecular weight of 242.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 174560732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).