[3-cyano-2-(1,3-thiazol-4-yl)propyl] formate

C8H8N2O2S — CID 174524866

IUPAC[3-cyano-2-(1,3-thiazol-4-yl)propyl] formate
SMILESN#CCC(COC=O)c1cscn1
InChIInChI=1S/C8H8N2O2S/c9-2-1-7(3-12-6-11)8-4-13-5-10-8/h4-7H,1,3H2
InChIKeyXPXUCMCJCJNGQD-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.31
Rot. Bonds5

About [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate

[3-cyano-2-(1,3-thiazol-4-yl)propyl] formate (PubChem CID 174524866) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate.

Molecular Properties

Compound Name[3-cyano-2-(1,3-thiazol-4-yl)propyl] formate
PubChem CID174524866
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name[3-cyano-2-(1,3-thiazol-4-yl)propyl] formate
SMILESN#CCC(COC=O)c1cscn1
InChIInChI=1S/C8H8N2O2S/c9-2-1-7(3-12-6-11)8-4-13-5-10-8/h4-7H,1,3H2
InChIKeyXPXUCMCJCJNGQD-UHFFFAOYSA-N
XLogP1.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate
CID 174536644
[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
CID 174431660
1,3-thiazol-4-ylmethanediol
CID 59870088
2-methylpropyl formate;propanenitrile
CID 88724713
[2-ethoxy-1-(1,3-thiazol-4-yl)ethyl]phosphonic acid
CID 174776485
3-amino-3-(1,3-thiazol-4-yl)prop-1-en-1-one
CID 91123962
2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile
CID 103376568
[1-amino-2-(1,3-thiazol-4-yl)ethyl] formate
CID 174645355
(1S)-2-methyl-1-(1,3-thiazol-4-yl)propan-1-amine
CID 82416070
2-fluoro-2-(1,3-thiazol-4-yl)ethanamine
CID 131156691
2-fluoro-1-(1,3-thiazol-4-yl)ethanamine
CID 83815268
N-[1-(1,3-thiazol-4-yl)ethyl]propan-2-amine
CID 46784250

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate?
The IUPAC name of [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate (CID 174524866) is [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate.
What is the SMILES notation for [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate?
The canonical SMILES for [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate is N#CCC(COC=O)c1cscn1.
What is the InChIKey of [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate?
The InChIKey is XPXUCMCJCJNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-2-1-7(3-12-6-11)8-4-13-5-10-8/h4-7H,1,3H2.
What are the key properties of [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate?
[3-cyano-2-(1,3-thiazol-4-yl)propyl] formate has a molecular weight of 196.23 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(1,3-thiazol-4-yl)propyl] formate is sourced from PubChem (CID 174524866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).