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

C19H15N3O4S — CID 14810719

IUPAC2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCOc1cccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc12
InChIInChI=1S/C19H15N3O4S/c1-26-14-7-4-8-15-18(14)20-16(27-15)10-22-19(25)12-6-3-2-5-11(12)13(21-22)9-17(23)24/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyPYBRUIGJEUJNOB-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.69
Rot. Bonds5

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

2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810719) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810719
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCOc1cccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc12
InChIInChI=1S/C19H15N3O4S/c1-26-14-7-4-8-15-18(14)20-16(27-15)10-22-19(25)12-6-3-2-5-11(12)13(21-22)9-17(23)24/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyPYBRUIGJEUJNOB-UHFFFAOYSA-N
XLogP2.69
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810719) is 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is COc1cccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc12.
What is the InChIKey of 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is PYBRUIGJEUJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-14-7-4-8-15-18(14)20-16(27-15)10-22-19(25)12-6-3-2-5-11(12)13(21-22)9-17(23)24/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 381.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).