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

C17H16N2O3S2 — CID 20566273

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid
SMILESCCOc1ccc2nc(SC(C)(C(=O)O)c3cccnc3)sc2c1
InChIInChI=1S/C17H16N2O3S2/c1-3-22-12-6-7-13-14(9-12)23-16(19-13)24-17(2,15(20)21)11-5-4-8-18-10-11/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyCCBYKWULAQERCC-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.18
Rot. Bonds6

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

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid (PubChem CID 20566273) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid
PubChem CID20566273
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid
SMILESCCOc1ccc2nc(SC(C)(C(=O)O)c3cccnc3)sc2c1
InChIInChI=1S/C17H16N2O3S2/c1-3-22-12-6-7-13-14(9-12)23-16(19-13)24-17(2,15(20)21)11-5-4-8-18-10-11/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyCCBYKWULAQERCC-UHFFFAOYSA-N
XLogP4.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.18
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-ylpropanoic acid?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid (CID 20566273) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid is CCOc1ccc2nc(SC(C)(C(=O)O)c3cccnc3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid?
The InChIKey is CCBYKWULAQERCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-3-22-12-6-7-13-14(9-12)23-16(19-13)24-17(2,15(20)21)11-5-4-8-18-10-11/h4-10H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-3-ylpropanoic acid has a molecular weight of 360.46 g/mol, XLogP of 4.18, 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-ylpropanoic acid is sourced from PubChem (CID 20566273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).