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

C18H13N3O4S — CID 14810723

IUPAC2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(O)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O4S/c22-10-5-6-15-14(7-10)19-16(26-15)9-21-18(25)12-4-2-1-3-11(12)13(20-21)8-17(23)24/h1-7,22H,8-9H2,(H,23,24)
InChIKeyNJOPJRLSIOYKDW-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.39
Rot. Bonds4

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

2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810723) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810723
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(O)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O4S/c22-10-5-6-15-14(7-10)19-16(26-15)9-21-18(25)12-4-2-1-3-11(12)13(20-21)8-17(23)24/h1-7,22H,8-9H2,(H,23,24)
InChIKeyNJOPJRLSIOYKDW-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

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Related Compounds

3-((5-Fluoro-2-benzothiazolyl)methyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid
CID 14810720
3-(5,7-Dihydroxy-2-benzothiazolylmethyl)-4-oxo-3H-phthalazin-1-ylacetic acid
CID 14810645
(3-Benzothiazol-2-ylmethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
CID 14810714
[3-(4-Hydroxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810718
[3-(4-Methoxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810719
[3-(5-Methyl-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810722
[3-(6-Hydroxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810734
3-[(6-Hydroxy-5-trifluoromethyl-2-benzothiazolyl)methyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 14810747
3-(5,7-dimethoxy-2-benzothiazolylmethyl)-4-oxo-3H-phthalazin-1-yl acetic acid
CID 14810761
[3-(4-Fluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810715
[3-(5-Methoxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810724
[3-(6-Methyl-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810733

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810723) is 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(O)ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is NJOPJRLSIOYKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c22-10-5-6-15-14(7-10)19-16(26-15)9-21-18(25)12-4-2-1-3-11(12)13(20-21)8-17(23)24/h1-7,22H,8-9H2,(H,23,24).
What are the key properties of 2-[3-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5-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-[(5-hydroxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).