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

C18H13N5O4S — CID 4851125

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)c2ccccc2c1=O
InChIInChI=1S/C18H13N5O4S/c1-23-17(25)11-6-3-2-5-10(11)15(20-23)18(26)27-9-14(24)19-12-7-4-8-13-16(12)22-28-21-13/h2-8H,9H2,1H3,(H,19,24)
InChIKeyMYPRHXQNBXOXGY-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.73
Rot. Bonds4

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

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4851125) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4851125
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)c2ccccc2c1=O
InChIInChI=1S/C18H13N5O4S/c1-23-17(25)11-6-3-2-5-10(11)15(20-23)18(26)27-9-14(24)19-12-7-4-8-13-16(12)22-28-21-13/h2-8H,9H2,1H3,(H,19,24)
InChIKeyMYPRHXQNBXOXGY-UHFFFAOYSA-N
XLogP1.73
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502863
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352362
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468238
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4240658

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4851125) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)c2ccccc2c1=O.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MYPRHXQNBXOXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-23-17(25)11-6-3-2-5-10(11)15(20-23)18(26)27-9-14(24)19-12-7-4-8-13-16(12)22-28-21-13/h2-8H,9H2,1H3,(H,19,24).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 1.73, 4 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-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4851125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).