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

C20H15N3O3S — CID 67520876

IUPAC2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid
SMILESNc1ncc(-c2ccc(OCC(=O)O)cc2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H15N3O3S/c21-19-15(20-23-16-3-1-2-4-17(16)27-20)9-13(10-22-19)12-5-7-14(8-6-12)26-11-18(24)25/h1-10H,11H2,(H2,21,22)(H,24,25)
InChIKeyYNKGWHCAOAYQJH-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.07
Rot. Bonds5

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

2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid (PubChem CID 67520876) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid
PubChem CID67520876
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid
SMILESNc1ncc(-c2ccc(OCC(=O)O)cc2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H15N3O3S/c21-19-15(20-23-16-3-1-2-4-17(16)27-20)9-13(10-22-19)12-5-7-14(8-6-12)26-11-18(24)25/h1-10H,11H2,(H2,21,22)(H,24,25)
InChIKeyYNKGWHCAOAYQJH-UHFFFAOYSA-N
XLogP4.07
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid (CID 67520876) is 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid is Nc1ncc(-c2ccc(OCC(=O)O)cc2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid?
The InChIKey is YNKGWHCAOAYQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c21-19-15(20-23-16-3-1-2-4-17(16)27-20)9-13(10-22-19)12-5-7-14(8-6-12)26-11-18(24)25/h1-10H,11H2,(H2,21,22)(H,24,25).
What are the key properties of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid?
2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid has a molecular weight of 377.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenoxy]acetic acid is sourced from PubChem (CID 67520876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).