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

C15H9N3OS — CID 727725

IUPAC2-(1,3-benzothiazol-2-yl)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIInChI=1S/C15H9N3OS/c19-14-11-6-2-1-5-10(11)9-16-18(14)15-17-12-7-3-4-8-13(12)20-15/h1-9H
InChIKeyXAVNIJZYVBDIPG-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.00
Rot. Bonds1

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

2-(1,3-benzothiazol-2-yl)phthalazin-1-one (PubChem CID 727725) has the molecular formula C15H9N3OS and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)phthalazin-1-one
PubChem CID727725
Molecular FormulaC15H9N3OS
Molecular Weight279.32 g/mol
Exact Mass279.05
IUPAC Name2-(1,3-benzothiazol-2-yl)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIInChI=1S/C15H9N3OS/c19-14-11-6-2-1-5-10(11)9-16-18(14)15-17-12-7-3-4-8-13(12)20-15/h1-9H
InChIKeyXAVNIJZYVBDIPG-UHFFFAOYSA-N
XLogP3.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
3(2H)-Pyridazinone, 4,5-dihydro-2-(2-benzothiazolyl)-6-phenyl-
CID 364042
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 953496
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
N-(1,3-Benzothiazol-2-YL)-2-fluorobenzamide
CID 717947
2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 746903
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[2-(Dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761888

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)phthalazin-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)phthalazin-1-one (CID 727725) is 2-(1,3-benzothiazol-2-yl)phthalazin-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)phthalazin-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)phthalazin-1-one is O=c1c2ccccc2cnn1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)phthalazin-1-one?
The InChIKey is XAVNIJZYVBDIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3OS/c19-14-11-6-2-1-5-10(11)9-16-18(14)15-17-12-7-3-4-8-13(12)20-15/h1-9H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)phthalazin-1-one?
2-(1,3-benzothiazol-2-yl)phthalazin-1-one has a molecular weight of 279.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)phthalazin-1-one is sourced from PubChem (CID 727725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).