4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid

C23H20N4O4S — CID 16539232

IUPAC4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
SMILESCc1cc(C)c(-c2csc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1C
InChIInChI=1S/C23H20N4O4S/c1-12-8-14(3)17(9-13(12)2)18-11-32-23(24-18)25-19(28)10-27-21(29)16-7-5-4-6-15(16)20(26-27)22(30)31/h4-9,11H,10H2,1-3H3,(H,30,31)(H,24,25,28)
InChIKeyVLUDCBNIVLGLJE-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.78
Rot. Bonds5

About 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid (PubChem CID 16539232) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
PubChem CID16539232
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
SMILESCc1cc(C)c(-c2csc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1C
InChIInChI=1S/C23H20N4O4S/c1-12-8-14(3)17(9-13(12)2)18-11-32-23(24-18)25-19(28)10-27-21(29)16-7-5-4-6-15(16)20(26-27)22(30)31/h4-9,11H,10H2,1-3H3,(H,30,31)(H,24,25,28)
InChIKeyVLUDCBNIVLGLJE-UHFFFAOYSA-N
XLogP3.78
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide
CID 3917433
3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539161
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4041751
(3S)-3-phenyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 7924768
2-methylsulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8871898
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 34228221
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4784781
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
1-methyl-2-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 55754361
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 41189202

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid (CID 16539232) is 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid is Cc1cc(C)c(-c2csc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1C.
What is the InChIKey of 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid?
The InChIKey is VLUDCBNIVLGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-12-8-14(3)17(9-13(12)2)18-11-32-23(24-18)25-19(28)10-27-21(29)16-7-5-4-6-15(16)20(26-27)22(30)31/h4-9,11H,10H2,1-3H3,(H,30,31)(H,24,25,28).
What are the key properties of 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 16539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).