2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid

C16H14N2O3S2 — CID 20566278

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid
SMILESCCOc1ccc2nc(SC(C(=O)O)c3cccnc3)sc2c1
InChIInChI=1S/C16H14N2O3S2/c1-2-21-11-5-6-12-13(8-11)22-16(18-12)23-14(15(19)20)10-4-3-7-17-9-10/h3-9,14H,2H2,1H3,(H,19,20)
InChIKeyHVYYHOZNCXTQOL-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.01
Rot. Bonds6

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid (PubChem CID 20566278) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid
PubChem CID20566278
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid
SMILESCCOc1ccc2nc(SC(C(=O)O)c3cccnc3)sc2c1
InChIInChI=1S/C16H14N2O3S2/c1-2-21-11-5-6-12-13(8-11)22-16(18-12)23-14(15(19)20)10-4-3-7-17-9-10/h3-9,14H,2H2,1H3,(H,19,20)
InChIKeyHVYYHOZNCXTQOL-UHFFFAOYSA-N
XLogP4.01
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid (CID 20566278) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid is CCOc1ccc2nc(SC(C(=O)O)c3cccnc3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid?
The InChIKey is HVYYHOZNCXTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-21-11-5-6-12-13(8-11)22-16(18-12)23-14(15(19)20)10-4-3-7-17-9-10/h3-9,14H,2H2,1H3,(H,19,20).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid has a molecular weight of 346.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylacetic acid is sourced from PubChem (CID 20566278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).