2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one

C17H13N3O2S — CID 91684937

IUPAC2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one
SMILESCCOc1cccc2sc(-n3ncc4ccccc4c3=O)nc12
InChIInChI=1S/C17H13N3O2S/c1-2-22-13-8-5-9-14-15(13)19-17(23-14)20-16(21)12-7-4-3-6-11(12)10-18-20/h3-10H,2H2,1H3
InChIKeyLYGJDDCEXLXZEC-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.39
Rot. Bonds3

About 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one

2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one (PubChem CID 91684937) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one
PubChem CID91684937
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one
SMILESCCOc1cccc2sc(-n3ncc4ccccc4c3=O)nc12
InChIInChI=1S/C17H13N3O2S/c1-2-22-13-8-5-9-14-15(13)19-17(23-14)20-16(21)12-7-4-3-6-11(12)10-18-20/h3-10H,2H2,1H3
InChIKeyLYGJDDCEXLXZEC-UHFFFAOYSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one?
The IUPAC name of 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one (CID 91684937) is 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one.
What is the SMILES notation for 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one?
The canonical SMILES for 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one is CCOc1cccc2sc(-n3ncc4ccccc4c3=O)nc12.
What is the InChIKey of 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one?
The InChIKey is LYGJDDCEXLXZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-2-22-13-8-5-9-14-15(13)19-17(23-14)20-16(21)12-7-4-3-6-11(12)10-18-20/h3-10H,2H2,1H3.
What are the key properties of 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one?
2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one has a molecular weight of 323.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one is sourced from PubChem (CID 91684937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).