ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride

C16H21BrClN3O2S — CID 120904084

IUPACethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CN(Cc1cnc(N)s1)C(C)c1cccc(Br)c1.Cl
InChIInChI=1S/C16H20BrN3O2S.ClH/c1-3-22-15(21)10-20(9-14-8-19-16(18)23-14)11(2)12-5-4-6-13(17)7-12;/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19);1H
InChIKeyIQBSWIFPZSKFQN-UHFFFAOYSA-N
MW434.79 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride

ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride (PubChem CID 120904084) has the molecular formula C16H21BrClN3O2S and a molecular weight of 434.79 g/mol. Its IUPAC name is ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride
PubChem CID120904084
Molecular FormulaC16H21BrClN3O2S
Molecular Weight434.79 g/mol
Exact Mass433.02
IUPAC Nameethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CN(Cc1cnc(N)s1)C(C)c1cccc(Br)c1.Cl
InChIInChI=1S/C16H20BrN3O2S.ClH/c1-3-22-15(21)10-20(9-14-8-19-16(18)23-14)11(2)12-5-4-6-13(17)7-12;/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19);1H
InChIKeyIQBSWIFPZSKFQN-UHFFFAOYSA-N
XLogP4.04
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride
CID 120898778
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate
CID 120901542
ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate
CID 174992709
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
CID 79723037
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
ethyl 2-[(2-amino-1,3-thiazol-5-yl)-methylamino]acetate
CID 87186035
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride (CID 120904084) is ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride is CCOC(=O)CN(Cc1cnc(N)s1)C(C)c1cccc(Br)c1.Cl.
What is the InChIKey of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride?
The InChIKey is IQBSWIFPZSKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S.ClH/c1-3-22-15(21)10-20(9-14-8-19-16(18)23-14)11(2)12-5-4-6-13(17)7-12;/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19);1H.
What are the key properties of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride?
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride has a molecular weight of 434.79 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride is sourced from PubChem (CID 120904084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).