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

C20H21N3O5S — CID 42979562

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccc3nsnc23)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-3-4-10-27-16-9-8-13(11-17(16)26-2)20(25)28-12-18(24)21-14-6-5-7-15-19(14)23-29-22-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,24)
InChIKeyCIMMYSFRVVGSJZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.67
Rot. Bonds9

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

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 42979562) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
PubChem CID42979562
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccc3nsnc23)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-3-4-10-27-16-9-8-13(11-17(16)26-2)20(25)28-12-18(24)21-14-6-5-7-15-19(14)23-29-22-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,24)
InChIKeyCIMMYSFRVVGSJZ-UHFFFAOYSA-N
XLogP3.67
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 29387393
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4855987
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
CID 42969317
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 724451
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502863
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (CID 42979562) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2cccc3nsnc23)cc1OC.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is CIMMYSFRVVGSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-3-4-10-27-16-9-8-13(11-17(16)26-2)20(25)28-12-18(24)21-14-6-5-7-15-19(14)23-29-22-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,24).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 415.47 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 42979562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).