[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate

C13H10N2O2S — CID 96564318

IUPAC[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
SMILESC[C@H](OC(=O)c1cccc(C#N)c1)c1nccs1
InChIInChI=1S/C13H10N2O2S/c1-9(12-15-5-6-18-12)17-13(16)11-4-2-3-10(7-11)8-14/h2-7,9H,1H3/t9-/m0/s1
InChIKeyBHYUBDMDWSHKKO-VIFPVBQESA-N
MW258.30 g/mol
LogP2.93
Rot. Bonds3

About [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate

[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate (PubChem CID 96564318) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
PubChem CID96564318
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
SMILESC[C@H](OC(=O)c1cccc(C#N)c1)c1nccs1
InChIInChI=1S/C13H10N2O2S/c1-9(12-15-5-6-18-12)17-13(16)11-4-2-3-10(7-11)8-14/h2-7,9H,1H3/t9-/m0/s1
InChIKeyBHYUBDMDWSHKKO-VIFPVBQESA-N
XLogP2.93
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 18076172
[(R)-phenyl(pyridin-2-yl)methyl] 3-cyanobenzoate
CID 51729581
methyl 3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993607
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
propyl 3-cyanobenzoate
CID 43389575
1-(1,3-thiazol-2-yl)ethyl 4-(pyridin-3-ylmethylsulfanyl)benzoate
CID 91646436
3-cyano-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795282
3-cyanopropyl 3-cyanobenzoate
CID 46573563
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728060
3-(3-methylbutanoyl)benzonitrile
CID 58853951

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate?
The IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate (CID 96564318) is [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate.
What is the SMILES notation for [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate?
The canonical SMILES for [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate is C[C@H](OC(=O)c1cccc(C#N)c1)c1nccs1.
What is the InChIKey of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate?
The InChIKey is BHYUBDMDWSHKKO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-9(12-15-5-6-18-12)17-13(16)11-4-2-3-10(7-11)8-14/h2-7,9H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate?
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate has a molecular weight of 258.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate is sourced from PubChem (CID 96564318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).