[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate

C17H15N3O5S — CID 16523535

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C17H15N3O5S/c1-23-12-7-4-8-13(24-2)15(12)17(22)25-9-14(21)18-10-5-3-6-11-16(10)20-26-19-11/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyRTEQYYCKVSOGFL-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.50
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate (PubChem CID 16523535) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
PubChem CID16523535
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C17H15N3O5S/c1-23-12-7-4-8-13(24-2)15(12)17(22)25-9-14(21)18-10-5-3-6-11-16(10)20-26-19-11/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyRTEQYYCKVSOGFL-UHFFFAOYSA-N
XLogP2.50
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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] 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-butoxy-3-methoxybenzoate
CID 42979562
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55506897
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2552994
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7999974
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 16520404
cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate (CID 16523535) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The InChIKey is RTEQYYCKVSOGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-23-12-7-4-8-13(24-2)15(12)17(22)25-9-14(21)18-10-5-3-6-11-16(10)20-26-19-11/h3-8H,9H2,1-2H3,(H,18,21).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate has a molecular weight of 373.39 g/mol, XLogP of 2.50, 6 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] 2,6-dimethoxybenzoate is sourced from PubChem (CID 16523535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).