methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride

C5H8ClNO2S — CID 71306688

IUPACmethyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CSC=N1.Cl
InChIInChI=1S/C5H7NO2S.ClH/c1-8-5(7)4-2-9-3-6-4;/h3-4H,2H2,1H3;1H
InChIKeyOGUFNVNMPNSOGK-UHFFFAOYSA-N
MW181.64 g/mol
LogP0.72
Rot. Bonds1

About methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride

methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride (PubChem CID 71306688) has the molecular formula C5H8ClNO2S and a molecular weight of 181.64 g/mol. Its IUPAC name is methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
PubChem CID71306688
Molecular FormulaC5H8ClNO2S
Molecular Weight181.64 g/mol
Exact Mass181.00
IUPAC Namemethyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CSC=N1.Cl
InChIInChI=1S/C5H7NO2S.ClH/c1-8-5(7)4-2-9-3-6-4;/h3-4H,2H2,1H3;1H
InChIKeyOGUFNVNMPNSOGK-UHFFFAOYSA-N
XLogP0.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.64
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde
CID 174248111
methyl 1-methyl-4,5-dihydroimidazole-4-carboxylate;hydrochloride
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methyl 1-ethyl-4,5-dihydroimidazole-4-carboxylate
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methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
methyl (4R)-2-[6-[(4R)-4-methoxycarbonyl-4,5-dihydro-1,3-thiazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 71739752
methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 105443216
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl 1,4-dithiepane-6-carboxylate
CID 71745910
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256
methyl (4R)-2-(cyclopropylmethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 73057555
methyl 4H-imidazole-4-carboxylate
CID 45116494

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride (CID 71306688) is methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride is COC(=O)C1CSC=N1.Cl.
What is the InChIKey of methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
The InChIKey is OGUFNVNMPNSOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S.ClH/c1-8-5(7)4-2-9-3-6-4;/h3-4H,2H2,1H3;1H.
What are the key properties of methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride?
methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride has a molecular weight of 181.64 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 71306688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).