[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate

C22H15N3O4S — CID 16539755

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C22H15N3O4S/c26-19(23-17-11-6-12-18-20(17)25-30-24-18)13-29-22(28)16-10-5-4-9-15(16)21(27)14-7-2-1-3-8-14/h1-12H,13H2,(H,23,26)
InChIKeyRQHROXSQNUSBOA-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.72
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 16539755) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID16539755
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C22H15N3O4S/c26-19(23-17-11-6-12-18-20(17)25-30-24-18)13-29-22(28)16-10-5-4-9-15(16)21(27)14-7-2-1-3-8-14/h1-12H,13H2,(H,23,26)
InChIKeyRQHROXSQNUSBOA-UHFFFAOYSA-N
XLogP3.72
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[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] 4-ethylbenzoate
CID 7775691
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718509
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-benzoylanilino)-2-oxoethyl] 2-aminobenzoate
CID 5155011

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate (CID 16539755) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is RQHROXSQNUSBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-19(23-17-11-6-12-18-20(17)25-30-24-18)13-29-22(28)16-10-5-4-9-15(16)21(27)14-7-2-1-3-8-14/h1-12H,13H2,(H,23,26).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 417.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 16539755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).