ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate

C22H19N3O3S — CID 67520764

IUPACethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-27-20(26)13-28-16-9-7-14(8-10-16)15-11-17(21(23)24-12-15)22-25-18-5-3-4-6-19(18)29-22/h3-12H,2,13H2,1H3,(H2,23,24)
InChIKeyJNUBYHZEFVCYGZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.55
Rot. Bonds6

About ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate

ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate (PubChem CID 67520764) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate
PubChem CID67520764
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-27-20(26)13-28-16-9-7-14(8-10-16)15-11-17(21(23)24-12-15)22-25-18-5-3-4-6-19(18)29-22/h3-12H,2,13H2,1H3,(H2,23,24)
InChIKeyJNUBYHZEFVCYGZ-UHFFFAOYSA-N
XLogP4.55
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate (CID 67520764) is ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
The InChIKey is JNUBYHZEFVCYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-27-20(26)13-28-16-9-7-14(8-10-16)15-11-17(21(23)24-12-15)22-25-18-5-3-4-6-19(18)29-22/h3-12H,2,13H2,1H3,(H2,23,24).
What are the key properties of ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate?
ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate has a molecular weight of 405.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 67520764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).