2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid

C18H12FN3O3S — CID 14810764

IUPAC2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2c(F)cccc12
InChIInChI=1S/C18H12FN3O3S/c19-11-5-3-4-10-13(8-16(23)24)21-22(18(25)17(10)11)9-15-20-12-6-1-2-7-14(12)26-15/h1-7H,8-9H2,(H,23,24)
InChIKeyLBKGISZTPYHDRI-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid

2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810764) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810764
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2c(F)cccc12
InChIInChI=1S/C18H12FN3O3S/c19-11-5-3-4-10-13(8-16(23)24)21-22(18(25)17(10)11)9-15-20-12-6-1-2-7-14(12)26-15/h1-7H,8-9H2,(H,23,24)
InChIKeyLBKGISZTPYHDRI-UHFFFAOYSA-N
XLogP2.82
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid (CID 14810764) is 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2c(F)cccc12.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is LBKGISZTPYHDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-11-5-3-4-10-13(8-16(23)24)21-22(18(25)17(10)11)9-15-20-12-6-1-2-7-14(12)26-15/h1-7H,8-9H2,(H,23,24).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid?
2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).