2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile

C14H14N2O2S — CID 43289266

IUPAC2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile
SMILESCc1csc(=O)n1CCCOc1ccccc1C#N
InChIInChI=1S/C14H14N2O2S/c1-11-10-19-14(17)16(11)7-4-8-18-13-6-3-2-5-12(13)9-15/h2-3,5-6,10H,4,7-8H2,1H3
InChIKeyJDAFAVAMWZHLAZ-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.56
Rot. Bonds5

About 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile

2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile (PubChem CID 43289266) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile
PubChem CID43289266
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile
SMILESCc1csc(=O)n1CCCOc1ccccc1C#N
InChIInChI=1S/C14H14N2O2S/c1-11-10-19-14(17)16(11)7-4-8-18-13-6-3-2-5-12(13)9-15/h2-3,5-6,10H,4,7-8H2,1H3
InChIKeyJDAFAVAMWZHLAZ-UHFFFAOYSA-N
XLogP2.56
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 17422793
2-[3-(2-oxo-1-pyridinyl)propoxy]benzonitrile
CID 43289161
2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile
CID 104511822
2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile
CID 43289205
2-(3-chloropropoxy)benzonitrile
CID 14407183
4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
CID 116691894
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one
CID 62228753
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528
2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63800667
3-[3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 55490587
2-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369825

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile (CID 43289266) is 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile is Cc1csc(=O)n1CCCOc1ccccc1C#N.
What is the InChIKey of 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile?
The InChIKey is JDAFAVAMWZHLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-11-10-19-14(17)16(11)7-4-8-18-13-6-3-2-5-12(13)9-15/h2-3,5-6,10H,4,7-8H2,1H3.
What are the key properties of 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile?
2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 43289266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).