[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

C23H23N5O4S — CID 16502863

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O4S/c1-2-3-4-7-13-28-22(30)16-10-6-5-9-15(16)20(25-28)23(31)32-14-19(29)24-17-11-8-12-18-21(17)27-33-26-18/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,24,29)
InChIKeyLKZDFTZINRGYEX-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.78
Rot. Bonds9

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 16502863) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID16502863
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O4S/c1-2-3-4-7-13-28-22(30)16-10-6-5-9-15(16)20(25-28)23(31)32-14-19(29)24-17-11-8-12-18-21(17)27-33-26-18/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,24,29)
InChIKeyLKZDFTZINRGYEX-UHFFFAOYSA-N
XLogP3.78
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4851125
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502896
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502915
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 16502863) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)c2ccccc2c1=O.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LKZDFTZINRGYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-2-3-4-7-13-28-22(30)16-10-6-5-9-15(16)20(25-28)23(31)32-14-19(29)24-17-11-8-12-18-21(17)27-33-26-18/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,24,29).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16502863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).