ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate

C16H20N2O2S — CID 67046755

IUPACethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](C)NC)sc2C)cc1
InChIInChI=1S/C16H20N2O2S/c1-5-20-16(19)13-8-6-12(7-9-13)14-11(3)21-15(18-14)10(2)17-4/h6-10,17H,5H2,1-4H3/t10-/m0/s1
InChIKeyPITDJFKUJJWCJZ-JTQLQIEISA-N
MW304.42 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate

ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate (PubChem CID 67046755) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate
PubChem CID67046755
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](C)NC)sc2C)cc1
InChIInChI=1S/C16H20N2O2S/c1-5-20-16(19)13-8-6-12(7-9-13)14-11(3)21-15(18-14)10(2)17-4/h6-10,17H,5H2,1-4H3/t10-/m0/s1
InChIKeyPITDJFKUJJWCJZ-JTQLQIEISA-N
XLogP3.58
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

ethyl 2-(1-anilinoethyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 44529079
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ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 4-[2-(methylamino)propyl]benzoate
CID 70900098
2-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]propan-1-amine
CID 55102196
ethyl 2-(methylamino)azulene-6-carboxylate
CID 102001514
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate (CID 67046755) is ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2nc([C@H](C)NC)sc2C)cc1.
What is the InChIKey of ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is PITDJFKUJJWCJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-5-20-16(19)13-8-6-12(7-9-13)14-11(3)21-15(18-14)10(2)17-4/h6-10,17H,5H2,1-4H3/t10-/m0/s1.
What are the key properties of ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate?
ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-2-[(1S)-1-(methylamino)ethyl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 67046755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).