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

C16H12N4O6S — CID 16512082

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc2nsnc12
InChIInChI=1S/C16H12N4O6S/c21-14(17-12-2-1-3-13-16(12)19-27-18-13)8-26-15(22)9-25-11-6-4-10(5-7-11)20(23)24/h1-7H,8-9H2,(H,17,21)
InChIKeyPMOQKMKUHZDTFN-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.16
Rot. Bonds7

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

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 16512082) has the molecular formula C16H12N4O6S and a molecular weight of 388.36 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID16512082
Molecular FormulaC16H12N4O6S
Molecular Weight388.36 g/mol
Exact Mass388.05
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc2nsnc12
InChIInChI=1S/C16H12N4O6S/c21-14(17-12-2-1-3-13-16(12)19-27-18-13)8-26-15(22)9-25-11-6-4-10(5-7-11)20(23)24/h1-7H,8-9H2,(H,17,21)
InChIKeyPMOQKMKUHZDTFN-UHFFFAOYSA-N
XLogP2.16
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843294
2-(4-aminophenoxy)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 61027525
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718509
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(4-nitrophenoxy)acetamide
CID 708714
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 16539764
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 16525238
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321134

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 16512082) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is O=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is PMOQKMKUHZDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S/c21-14(17-12-2-1-3-13-16(12)19-27-18-13)8-26-15(22)9-25-11-6-4-10(5-7-11)20(23)24/h1-7H,8-9H2,(H,17,21).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 388.36 g/mol, XLogP of 2.16, 7 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] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 16512082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).