2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

C20H17N3O5S — CID 14810761

IUPAC2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCOc1cc(OC)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIInChI=1S/C20H17N3O5S/c1-27-11-7-15-19(16(8-11)28-2)29-17(21-15)10-23-20(26)13-6-4-3-5-12(13)14(22-23)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyPXPRYTKMANVQTH-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810761) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810761
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCOc1cc(OC)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIInChI=1S/C20H17N3O5S/c1-27-11-7-15-19(16(8-11)28-2)29-17(21-15)10-23-20(26)13-6-4-3-5-12(13)14(22-23)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyPXPRYTKMANVQTH-UHFFFAOYSA-N
XLogP2.70
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810761) is 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is COc1cc(OC)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1.
What is the InChIKey of 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is PXPRYTKMANVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-27-11-7-15-19(16(8-11)28-2)29-17(21-15)10-23-20(26)13-6-4-3-5-12(13)14(22-23)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 411.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,7-dimethoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).