methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate

C21H17N3O3S — CID 67520661

IUPACmethyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-19(25)12-27-15-6-4-5-13(9-15)14-10-16(20(22)23-11-14)21-24-17-7-2-3-8-18(17)28-21/h2-11H,12H2,1H3,(H2,22,23)
InChIKeyMKXISVKLDYAXRF-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.16
Rot. Bonds5

About methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate

methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate (PubChem CID 67520661) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate
PubChem CID67520661
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-19(25)12-27-15-6-4-5-13(9-15)14-10-16(20(22)23-11-14)21-24-17-7-2-3-8-18(17)28-21/h2-11H,12H2,1H3,(H2,22,23)
InChIKeyMKXISVKLDYAXRF-UHFFFAOYSA-N
XLogP4.16
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate (CID 67520661) is methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate is COC(=O)COc1cccc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
The InChIKey is MKXISVKLDYAXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-19(25)12-27-15-6-4-5-13(9-15)14-10-16(20(22)23-11-14)21-24-17-7-2-3-8-18(17)28-21/h2-11H,12H2,1H3,(H2,22,23).
What are the key properties of methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate has a molecular weight of 391.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 67520661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).