2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

C18H11F2N3O3S — CID 14519545

IUPAC2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H11F2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
InChIKeyKNWXUWPPDTZSFW-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.96
Rot. Bonds4

About 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14519545) has the molecular formula C18H11F2N3O3S and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14519545
Molecular FormulaC18H11F2N3O3S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H11F2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25)
InChIKeyKNWXUWPPDTZSFW-UHFFFAOYSA-N
XLogP2.96
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14519545) is 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is KNWXUWPPDTZSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h1-6H,7-8H2,(H,24,25).
What are the key properties of 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 387.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14519545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).