[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C14H12N2O3S — CID 9135748

IUPAC[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)O[C@@H](C)C#N)cs2)cc1
InChIInChI=1S/C14H12N2O3S/c1-9(7-15)19-14(17)12-8-20-13(16-12)10-3-5-11(18-2)6-4-10/h3-6,8-9H,1-2H3/t9-/m0/s1
InChIKeyKWHLITBXXKPUDO-VIFPVBQESA-N
MW288.33 g/mol
LogP2.89
Rot. Bonds4

About [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 9135748) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID9135748
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)O[C@@H](C)C#N)cs2)cc1
InChIInChI=1S/C14H12N2O3S/c1-9(7-15)19-14(17)12-8-20-13(16-12)10-3-5-11(18-2)6-4-10/h3-6,8-9H,1-2H3/t9-/m0/s1
InChIKeyKWHLITBXXKPUDO-VIFPVBQESA-N
XLogP2.89
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 43056496
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46645446
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
N-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42656610
bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate
CID 7979796
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 9135748) is [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)O[C@@H](C)C#N)cs2)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is KWHLITBXXKPUDO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9(7-15)19-14(17)12-8-20-13(16-12)10-3-5-11(18-2)6-4-10/h3-6,8-9H,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9135748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).