cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate

C16H16N2O2S — CID 7804997

IUPACcyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCC(C)c1ccc(-c2nc(CC(=O)OCC#N)cs2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(2)12-3-5-13(6-4-12)16-18-14(10-21-16)9-15(19)20-8-7-17/h3-6,10-11H,8-9H2,1-2H3
InChIKeyDPGABQCYEQZFDE-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.54
Rot. Bonds5

About cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate

cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 7804997) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID7804997
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namecyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCC(C)c1ccc(-c2nc(CC(=O)OCC#N)cs2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(2)12-3-5-13(6-4-12)16-18-14(10-21-16)9-15(19)20-8-7-17/h3-6,10-11H,8-9H2,1-2H3
InChIKeyDPGABQCYEQZFDE-UHFFFAOYSA-N
XLogP3.54
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate 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

1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804977
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 8766342
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42569008
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
ethyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913066
methyl 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 106847709
ethyl 2-[2-(4-methylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573514
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 7234387

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate (CID 7804997) is cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate is CC(C)c1ccc(-c2nc(CC(=O)OCC#N)cs2)cc1.
What is the InChIKey of cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is DPGABQCYEQZFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11(2)12-3-5-13(6-4-12)16-18-14(10-21-16)9-15(19)20-8-7-17/h3-6,10-11H,8-9H2,1-2H3.
What are the key properties of cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 300.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7804997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).