[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C18H14BrN3O4S — CID 16520404

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C18H14BrN3O4S/c1-25-15-7-6-12(19)9-11(15)5-8-17(24)26-10-16(23)20-13-3-2-4-14-18(13)22-27-21-14/h2-9H,10H2,1H3,(H,20,23)/b8-5+
InChIKeyIUERCYLRARLOSG-VMPITWQZSA-N
MW448.30 g/mol
LogP3.66
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 16520404) has the molecular formula C18H14BrN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID16520404
Molecular FormulaC18H14BrN3O4S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C18H14BrN3O4S/c1-25-15-7-6-12(19)9-11(15)5-8-17(24)26-10-16(23)20-13-3-2-4-14-18(13)22-27-21-14/h2-9H,10H2,1H3,(H,20,23)/b8-5+
InChIKeyIUERCYLRARLOSG-VMPITWQZSA-N
XLogP3.66
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971556
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525242
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29387964
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 2555908
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
CID 17274505
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485982
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971447
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42979562
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 6211994
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 16520404) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is IUERCYLRARLOSG-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14BrN3O4S/c1-25-15-7-6-12(19)9-11(15)5-8-17(24)26-10-16(23)20-13-3-2-4-14-18(13)22-27-21-14/h2-9H,10H2,1H3,(H,20,23)/b8-5+.
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 448.30 g/mol, XLogP of 3.66, 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] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16520404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).