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

C18H13N3O3S — CID 14810714

IUPAC2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O3S/c22-17(23)9-14-11-5-1-2-6-12(11)18(24)21(20-14)10-16-19-13-7-3-4-8-15(13)25-16/h1-8H,9-10H2,(H,22,23)
InChIKeyIBKOYZAYWVWDQR-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.68
Rot. Bonds4

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

2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810714) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810714
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O3S/c22-17(23)9-14-11-5-1-2-6-12(11)18(24)21(20-14)10-16-19-13-7-3-4-8-15(13)25-16/h1-8H,9-10H2,(H,22,23)
InChIKeyIBKOYZAYWVWDQR-UHFFFAOYSA-N
XLogP2.68
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Zopolrestat
CID 1613
2-(4-Oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)thieno(3,4-d)pyridazin-1-yl)acetic acid
CID 132260161
2-[2-(1,3-Benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid
CID 135338802
[3-(7-Chloro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810737
[3-(5,7-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14519545
3-(5-Bromobenzothiazole-2-ylmethyl)-4-oxo-3H-phthalazin-1-ylacetic acid
CID 14810637
3-((5-Fluoro-2-benzothiazolyl)methyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid
CID 14810720
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
3-[2-(5-Trifluoromethyl-2-benzothiazolyl)ethyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 14519546
[4-Oxo-3-(4-trifluoromethyl-benzothiazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810717
[3-(4-Hydroxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810718

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid (CID 14810714) is 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is IBKOYZAYWVWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-17(23)9-14-11-5-1-2-6-12(11)18(24)21(20-14)10-16-19-13-7-3-4-8-15(13)25-16/h1-8H,9-10H2,(H,22,23).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 351.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).