2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

C19H12F3N3O4S — CID 14810747

IUPAC2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)c(O)cc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)11-5-13-15(7-14(11)26)30-16(23-13)8-25-18(29)10-4-2-1-3-9(10)12(24-25)6-17(27)28/h1-5,7,26H,6,8H2,(H,27,28)
InChIKeyXPQLLXHISGLZKA-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.41
Rot. Bonds4

About 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810747) has the molecular formula C19H12F3N3O4S and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810747
Molecular FormulaC19H12F3N3O4S
Molecular Weight435.38 g/mol
Exact Mass435.05
IUPAC Name2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)c(O)cc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)11-5-13-15(7-14(11)26)30-16(23-13)8-25-18(29)10-4-2-1-3-9(10)12(24-25)6-17(27)28/h1-5,7,26H,6,8H2,(H,27,28)
InChIKeyXPQLLXHISGLZKA-UHFFFAOYSA-N
XLogP3.41
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid with MolForge

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Related Compounds

Zopolrestat
CID 1613
[3-(5,7-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14519545
3-((5-Fluoro-2-benzothiazolyl)methyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid
CID 14810720
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
[3-(4-Hydroxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810718
[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-(4,5-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810740
[3-(7-Fluoro-5-trifluoromethyl-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14677893
[3-(5-Hydroxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810723
[4-Oxo-3-(6-trifluoromethyl-benzothiazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810730

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810747) is 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)c(O)cc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is XPQLLXHISGLZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O4S/c20-19(21,22)11-5-13-15(7-14(11)26)30-16(23-13)8-25-18(29)10-4-2-1-3-9(10)12(24-25)6-17(27)28/h1-5,7,26H,6,8H2,(H,27,28).
What are the key properties of 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 435.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-hydroxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).