methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

C7H12N2O2S — CID 105443216

IUPACmethyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(C(C)N)=N1
InChIInChI=1S/C7H12N2O2S/c1-4(8)6-9-5(3-12-6)7(10)11-2/h4-5H,3,8H2,1-2H3
InChIKeyIXRDCPNXBLRDPI-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.02
Rot. Bonds2

About methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 105443216) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID105443216
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Namemethyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(C(C)N)=N1
InChIInChI=1S/C7H12N2O2S/c1-4(8)6-9-5(3-12-6)7(10)11-2/h4-5H,3,8H2,1-2H3
InChIKeyIXRDCPNXBLRDPI-UHFFFAOYSA-N
XLogP0.02
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-2-[(1R)-1-aminoethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
CID 23552815
methyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10947036
methyl (4R)-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10520459
methyl (4R)-2-(cyclopropylmethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 73057555
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256
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
ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10576492
methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 174024990
methyl (4R)-2-(2-methoxy-3-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 158631456
ethyl 2-(aminomethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12989075
methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate
CID 123663747

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 105443216) is methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1CSC(C(C)N)=N1.
What is the InChIKey of methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is IXRDCPNXBLRDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4(8)6-9-5(3-12-6)7(10)11-2/h4-5H,3,8H2,1-2H3.
What are the key properties of methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 105443216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).