methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate

C15H12N2O2S — CID 58138579

IUPACmethyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc3nc(N)sc3c2)c1
InChIInChI=1S/C15H12N2O2S/c1-19-14(18)11-4-2-3-9(7-11)10-5-6-12-13(8-10)20-15(16)17-12/h2-8H,1H3,(H2,16,17)
InChIKeyWOUKBPYXLPJNIR-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.33
Rot. Bonds2

About methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate

methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate (PubChem CID 58138579) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate
PubChem CID58138579
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Namemethyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc3nc(N)sc3c2)c1
InChIInChI=1S/C15H12N2O2S/c1-19-14(18)11-4-2-3-9(7-11)10-5-6-12-13(8-10)20-15(16)17-12/h2-8H,1H3,(H2,16,17)
InChIKeyWOUKBPYXLPJNIR-UHFFFAOYSA-N
XLogP3.33
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate?
The IUPAC name of methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate (CID 58138579) is methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate.
What is the SMILES notation for methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate?
The canonical SMILES for methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate is COC(=O)c1cccc(-c2ccc3nc(N)sc3c2)c1.
What is the InChIKey of methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate?
The InChIKey is WOUKBPYXLPJNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-19-14(18)11-4-2-3-9(7-11)10-5-6-12-13(8-10)20-15(16)17-12/h2-8H,1H3,(H2,16,17).
What are the key properties of methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate?
methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate has a molecular weight of 284.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate is sourced from PubChem (CID 58138579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).