methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate

C16H14N2O2S — CID 156786537

IUPACmethyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2nsc3ccccc23)c1
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)12-6-4-5-11(9-12)10-17-15-13-7-2-3-8-14(13)21-18-15/h2-9H,10H2,1H3,(H,17,18)
InChIKeyHNJRNGHECVXFMP-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.69
Rot. Bonds4

About methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate

methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate (PubChem CID 156786537) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate
PubChem CID156786537
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2nsc3ccccc23)c1
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)12-6-4-5-11(9-12)10-17-15-13-7-2-3-8-14(13)21-18-15/h2-9H,10H2,1H3,(H,17,18)
InChIKeyHNJRNGHECVXFMP-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate?
The IUPAC name of methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate (CID 156786537) is methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate is COC(=O)c1cccc(CNc2nsc3ccccc23)c1.
What is the InChIKey of methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate?
The InChIKey is HNJRNGHECVXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-16(19)12-6-4-5-11(9-12)10-17-15-13-7-2-3-8-14(13)21-18-15/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate?
methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate has a molecular weight of 298.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,2-benzothiazol-3-ylamino)methyl]benzoate is sourced from PubChem (CID 156786537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).