[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate

C26H23N3O5S — CID 2555908

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1ccccc1
InChIInChI=1S/C26H23N3O5S/c1-2-32-23-15-18(11-13-22(23)33-16-19-7-4-3-5-8-19)12-14-25(31)34-17-24(30)27-20-9-6-10-21-26(20)29-35-28-21/h3-15H,2,16-17H2,1H3,(H,27,30)/b14-12+
InChIKeyOSUHEGCBQLYRGD-WYMLVPIESA-N
MW489.55 g/mol
LogP4.86
Rot. Bonds10

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 2555908) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID2555908
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1ccccc1
InChIInChI=1S/C26H23N3O5S/c1-2-32-23-15-18(11-13-22(23)33-16-19-7-4-3-5-8-19)12-14-25(31)34-17-24(30)27-20-9-6-10-21-26(20)29-35-28-21/h3-15H,2,16-17H2,1H3,(H,27,30)/b14-12+
InChIKeyOSUHEGCBQLYRGD-WYMLVPIESA-N
XLogP4.86
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
[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] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 16520404
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 2555908) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1ccccc1.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is OSUHEGCBQLYRGD-WYMLVPIESA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-2-32-23-15-18(11-13-22(23)33-16-19-7-4-3-5-8-19)12-14-25(31)34-17-24(30)27-20-9-6-10-21-26(20)29-35-28-21/h3-15H,2,16-17H2,1H3,(H,27,30)/b14-12+.
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 489.55 g/mol, XLogP of 4.86, 10 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] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2555908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).