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

C18H13N3O4S — CID 14810734

IUPAC2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3ccc(O)cc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O4S/c22-10-5-6-13-15(7-10)26-16(19-13)9-21-18(25)12-4-2-1-3-11(12)14(20-21)8-17(23)24/h1-7,22H,8-9H2,(H,23,24)
InChIKeyDYHNLYHMADVRCX-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.39
Rot. Bonds4

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

2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810734) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810734
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3ccc(O)cc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O4S/c22-10-5-6-13-15(7-10)26-16(19-13)9-21-18(25)12-4-2-1-3-11(12)14(20-21)8-17(23)24/h1-7,22H,8-9H2,(H,23,24)
InChIKeyDYHNLYHMADVRCX-UHFFFAOYSA-N
XLogP2.39
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810734) is 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3ccc(O)cc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is DYHNLYHMADVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c22-10-5-6-13-15(7-10)26-16(19-13)9-21-18(25)12-4-2-1-3-11(12)14(20-21)8-17(23)24/h1-7,22H,8-9H2,(H,23,24).
What are the key properties of 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 367.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).