2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

C21H17N3O3S — CID 75202260

IUPAC2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCc1ccc(-c2csc(Cn3nc(CC(=O)O)c4ccccc4c3=O)n2)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)18-12-28-19(22-18)11-24-21(27)16-5-3-2-4-15(16)17(23-24)10-20(25)26/h2-9,12H,10-11H2,1H3,(H,25,26)
InChIKeyAAZUDPJIKJRORR-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.50
Rot. Bonds5

About 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 75202260) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID75202260
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCc1ccc(-c2csc(Cn3nc(CC(=O)O)c4ccccc4c3=O)n2)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)18-12-28-19(22-18)11-24-21(27)16-5-3-2-4-15(16)17(23-24)10-20(25)26/h2-9,12H,10-11H2,1H3,(H,25,26)
InChIKeyAAZUDPJIKJRORR-UHFFFAOYSA-N
XLogP3.50
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methylamino)-2-oxoethyl]-2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetamide
CID 134256493
N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide
CID 2821789
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
CID 55841798
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810788
2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-5-methyl-4-oxophthalazin-1-yl]acetic acid
CID 14810781
2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
CID 158575279
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4566516
2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810760
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid (CID 75202260) is 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid is Cc1ccc(-c2csc(Cn3nc(CC(=O)O)c4ccccc4c3=O)n2)cc1.
What is the InChIKey of 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is AAZUDPJIKJRORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)18-12-28-19(22-18)11-24-21(27)16-5-3-2-4-15(16)17(23-24)10-20(25)26/h2-9,12H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 75202260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).