3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C26H26N4O4S — CID 16539161

IUPAC3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCCCCCc1ccc(-c2csc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1
InChIInChI=1S/C26H26N4O4S/c1-2-3-4-5-8-17-11-13-18(14-12-17)21-16-35-26(27-21)28-22(31)15-30-24(32)20-10-7-6-9-19(20)23(29-30)25(33)34/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,33,34)(H,27,28,31)
InChIKeyBKRYWDQHDQMZHA-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.98
Rot. Bonds10

About 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539161) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539161
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCCCCCc1ccc(-c2csc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1
InChIInChI=1S/C26H26N4O4S/c1-2-3-4-5-8-17-11-13-18(14-12-17)21-16-35-26(27-21)28-22(31)15-30-24(32)20-10-7-6-9-19(20)23(29-30)25(33)34/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,33,34)(H,27,28,31)
InChIKeyBKRYWDQHDQMZHA-UHFFFAOYSA-N
XLogP4.98
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

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Related Compounds

4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
CID 16539232
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 42943028
2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 16550403
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5300248
(2R)-2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]propanamide
CID 2369609
2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 3292314
N-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137277810
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 17017854
2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide
CID 87277374
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16539161) is 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CCCCCCc1ccc(-c2csc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1.
What is the InChIKey of 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is BKRYWDQHDQMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-3-4-5-8-17-11-13-18(14-12-17)21-16-35-26(27-21)28-22(31)15-30-24(32)20-10-7-6-9-19(20)23(29-30)25(33)34/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,33,34)(H,27,28,31).
What are the key properties of 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-hexylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).