2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

C19H15N3O3S — CID 14810733

IUPAC2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1
InChIInChI=1S/C19H15N3O3S/c1-11-6-7-14-16(8-11)26-17(20-14)10-22-19(25)13-5-3-2-4-12(13)15(21-22)9-18(23)24/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyFUPJHRZTBXVILF-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810733) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810733
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1
InChIInChI=1S/C19H15N3O3S/c1-11-6-7-14-16(8-11)26-17(20-14)10-22-19(25)13-5-3-2-4-12(13)15(21-22)9-18(23)24/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyFUPJHRZTBXVILF-UHFFFAOYSA-N
XLogP2.99
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810733) is 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is Cc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1.
What is the InChIKey of 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is FUPJHRZTBXVILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-11-6-7-14-16(8-11)26-17(20-14)10-22-19(25)13-5-3-2-4-12(13)15(21-22)9-18(23)24/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 365.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).