methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride

C11H17ClN2O2S — CID 169193948

IUPACmethyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)CC1CCCc2scnc21.Cl
InChIInChI=1S/C11H16N2O2S.ClH/c1-15-11(14)8(12)5-7-3-2-4-9-10(7)13-6-16-9;/h6-8H,2-5,12H2,1H3;1H
InChIKeyZFGHKGGYALRFBD-UHFFFAOYSA-N
MW276.79 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride

methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride (PubChem CID 169193948) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
PubChem CID169193948
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)CC1CCCc2scnc21.Cl
InChIInChI=1S/C11H16N2O2S.ClH/c1-15-11(14)8(12)5-7-3-2-4-9-10(7)13-6-16-9;/h6-8H,2-5,12H2,1H3;1H
InChIKeyZFGHKGGYALRFBD-UHFFFAOYSA-N
XLogP1.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride (CID 169193948) is methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride is COC(=O)C(N)CC1CCCc2scnc21.Cl.
What is the InChIKey of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The InChIKey is ZFGHKGGYALRFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.ClH/c1-15-11(14)8(12)5-7-3-2-4-9-10(7)13-6-16-9;/h6-8H,2-5,12H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride has a molecular weight of 276.79 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 169193948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).