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

C18H13N3O5S — CID 14810645

IUPAC2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(O)cc(O)c3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O5S/c22-9-5-13-17(14(23)6-9)27-15(19-13)8-21-18(26)11-4-2-1-3-10(11)12(20-21)7-16(24)25/h1-6,22-23H,7-8H2,(H,24,25)
InChIKeyKDKDGCCACGVEKM-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.09
Rot. Bonds4

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

2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810645) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810645
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(O)cc(O)c3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O5S/c22-9-5-13-17(14(23)6-9)27-15(19-13)8-21-18(26)11-4-2-1-3-10(11)12(20-21)7-16(24)25/h1-6,22-23H,7-8H2,(H,24,25)
InChIKeyKDKDGCCACGVEKM-UHFFFAOYSA-N
XLogP2.09
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810645) is 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(O)cc(O)c3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is KDKDGCCACGVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-9-5-13-17(14(23)6-9)27-15(19-13)8-21-18(26)11-4-2-1-3-10(11)12(20-21)7-16(24)25/h1-6,22-23H,7-8H2,(H,24,25).
What are the key properties of 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 383.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,7-dihydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).