ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride

C8H15ClN2O2S — CID 23552815

IUPACethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CSC([C@@H](C)N)=N1.Cl
InChIInChI=1S/C8H14N2O2S.ClH/c1-3-12-8(11)6-4-13-7(10-6)5(2)9;/h5-6H,3-4,9H2,1-2H3;1H/t5-,6-;/m1./s1
InChIKeyNFRAHHWYBAPKMW-KGZKBUQUSA-N
MW238.74 g/mol
LogP0.83
Rot. Bonds3

About ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride

ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride (PubChem CID 23552815) has the molecular formula C8H15ClN2O2S and a molecular weight of 238.74 g/mol. Its IUPAC name is ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
PubChem CID23552815
Molecular FormulaC8H15ClN2O2S
Molecular Weight238.74 g/mol
Exact Mass238.05
IUPAC Nameethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CSC([C@@H](C)N)=N1.Cl
InChIInChI=1S/C8H14N2O2S.ClH/c1-3-12-8(11)6-4-13-7(10-6)5(2)9;/h5-6H,3-4,9H2,1-2H3;1H/t5-,6-;/m1./s1
InChIKeyNFRAHHWYBAPKMW-KGZKBUQUSA-N
XLogP0.83
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 105443216
ethyl 2-(aminomethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12989075
ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10576492
ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 54253432
ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 538229
ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 143212161
ethyl (2R)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 124506439
(4R)-2-ethoxy-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 89396678
ethyl thiirane-2-carboxylate
CID 12518686
ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 145446733
ethyl 2-[5-(benzoyloxymethyl)furan-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 135009612
ethyl 3,5-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate
CID 146186907

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride (CID 23552815) is ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride is CCOC(=O)[C@H]1CSC([C@@H](C)N)=N1.Cl.
What is the InChIKey of ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
The InChIKey is NFRAHHWYBAPKMW-KGZKBUQUSA-N. The full InChI is InChI=1S/C8H14N2O2S.ClH/c1-3-12-8(11)6-4-13-7(10-6)5(2)9;/h5-6H,3-4,9H2,1-2H3;1H/t5-,6-;/m1./s1.
What are the key properties of ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride has a molecular weight of 238.74 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 23552815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).