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

C19H15N3O3S — CID 14810785

IUPAC2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCC(c1nc2ccccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H15N3O3S/c1-11(18-20-14-8-4-5-9-16(14)26-18)22-19(25)13-7-3-2-6-12(13)15(21-22)10-17(23)24/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeySKVOATMZMPVYBN-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.24
Rot. Bonds4

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

2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810785) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810785
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCC(c1nc2ccccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H15N3O3S/c1-11(18-20-14-8-4-5-9-16(14)26-18)22-19(25)13-7-3-2-6-12(13)15(21-22)10-17(23)24/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeySKVOATMZMPVYBN-UHFFFAOYSA-N
XLogP3.24
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.24
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
[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
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
3-[2-(5-Trifluoromethyl-2-benzothiazolyl)ethyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 14519546
(3-Benzothiazol-2-ylmethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
CID 14810714
[4-Oxo-3-(4-trifluoromethyl-benzothiazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810717

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810785) is 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid is CC(c1nc2ccccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O.
What is the InChIKey of 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is SKVOATMZMPVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-11(18-20-14-8-4-5-9-16(14)26-18)22-19(25)13-7-3-2-6-12(13)15(21-22)10-17(23)24/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 365.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1,3-benzothiazol-2-yl)ethyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).