methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate

C16H14N2O3S — CID 155549583

IUPACmethyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C16H14N2O3S/c1-20-15(19)11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)22-16(17)18-13/h2-8H,9H2,1H3,(H2,17,18)
InChIKeySBNPTOQDKINYCA-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate

methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate (PubChem CID 155549583) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate
PubChem CID155549583
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C16H14N2O3S/c1-20-15(19)11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)22-16(17)18-13/h2-8H,9H2,1H3,(H2,17,18)
InChIKeySBNPTOQDKINYCA-UHFFFAOYSA-N
XLogP3.24
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate (CID 155549583) is methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate?
The InChIKey is SBNPTOQDKINYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-15(19)11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)22-16(17)18-13/h2-8H,9H2,1H3,(H2,17,18).
What are the key properties of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate?
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate has a molecular weight of 314.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]benzoate is sourced from PubChem (CID 155549583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).