2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid

C24H17N3O3S — CID 14810788

IUPAC2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cccc(-c3nc4ccccc4s3)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N3O3S/c28-22(29)13-20-17-8-1-2-9-18(17)24(30)27(26-20)14-15-6-5-7-16(12-15)23-25-19-10-3-4-11-21(19)31-23/h1-12H,13-14H2,(H,28,29)
InChIKeyBGHHGDWAAUYVET-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.35
Rot. Bonds5

About 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810788) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810788
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cccc(-c3nc4ccccc4s3)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N3O3S/c28-22(29)13-20-17-8-1-2-9-18(17)24(30)27(26-20)14-15-6-5-7-16(12-15)23-25-19-10-3-4-11-21(19)31-23/h1-12H,13-14H2,(H,28,29)
InChIKeyBGHHGDWAAUYVET-UHFFFAOYSA-N
XLogP4.35
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 75202260
2-[3-[(5,7-difluoro-1,3-benzoxazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 15133835
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
N-benzyl-2-(2-phenyl-1,3-benzothiazol-5-yl)acetamide
CID 1069055

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810788) is 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2cccc(-c3nc4ccccc4s3)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is BGHHGDWAAUYVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c28-22(29)13-20-17-8-1-2-9-18(17)24(30)27(26-20)14-15-6-5-7-16(12-15)23-25-19-10-3-4-11-21(19)31-23/h1-12H,13-14H2,(H,28,29).
What are the key properties of 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 427.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).