methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate

C11H11BrN2O2S — CID 61295192

IUPACmethyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H11BrN2O2S/c1-16-10(15)4-5-13-11-14-8-6-7(12)2-3-9(8)17-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyHEKRNOVXWZFRGL-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate

methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 61295192) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID61295192
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Namemethyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H11BrN2O2S/c1-16-10(15)4-5-13-11-14-8-6-7(12)2-3-9(8)17-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyHEKRNOVXWZFRGL-UHFFFAOYSA-N
XLogP3.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate (CID 61295192) is methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate is COC(=O)CCNc1nc2cc(Br)ccc2s1.
What is the InChIKey of methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is HEKRNOVXWZFRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-16-10(15)4-5-13-11-14-8-6-7(12)2-3-9(8)17-11/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate?
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 315.19 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 61295192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).