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

C18H12BrN3O3S — CID 14810637

IUPAC2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H12BrN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyLUHTVPPVLNSXLB-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.44
Rot. Bonds4

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

2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810637) has the molecular formula C18H12BrN3O3S and a molecular weight of 430.28 g/mol. Its IUPAC name is 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810637
Molecular FormulaC18H12BrN3O3S
Molecular Weight430.28 g/mol
Exact Mass428.98
IUPAC Name2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H12BrN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyLUHTVPPVLNSXLB-UHFFFAOYSA-N
XLogP3.44
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810637) is 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is LUHTVPPVLNSXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24).
What are the key properties of 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 430.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).