2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid

C19H13N3O3S — CID 46215556

IUPAC2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H13N3O3S/c23-18(24)14-4-3-11-20-17(14)25-13-9-7-12(8-10-13)21-19-22-15-5-1-2-6-16(15)26-19/h1-11H,(H,21,22)(H,23,24)
InChIKeyBQFFISHOXFXTNB-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid

2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid (PubChem CID 46215556) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid
PubChem CID46215556
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H13N3O3S/c23-18(24)14-4-3-11-20-17(14)25-13-9-7-12(8-10-13)21-19-22-15-5-1-2-6-16(15)26-19/h1-11H,(H,21,22)(H,23,24)
InChIKeyBQFFISHOXFXTNB-UHFFFAOYSA-N
XLogP4.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid (CID 46215556) is 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid?
The InChIKey is BQFFISHOXFXTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c23-18(24)14-4-3-11-20-17(14)25-13-9-7-12(8-10-13)21-19-22-15-5-1-2-6-16(15)26-19/h1-11H,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid?
2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 46215556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).