ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate

C27H26N2O5S — CID 57236475

IUPACethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)cc1)(Cc1ccc(OC)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C27H26N2O5S/c1-4-34-26(31)27(16-18-5-10-21(32-2)11-6-18,20-9-14-23-24(15-20)29-35-28-23)17-25(30)19-7-12-22(33-3)13-8-19/h5-15H,4,16-17H2,1-3H3
InChIKeyZZUJPYQKUVFTQA-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.03
Rot. Bonds10

About ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate

ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate (PubChem CID 57236475) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
PubChem CID57236475
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Nameethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)cc1)(Cc1ccc(OC)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C27H26N2O5S/c1-4-34-26(31)27(16-18-5-10-21(32-2)11-6-18,20-9-14-23-24(15-20)29-35-28-23)17-25(30)19-7-12-22(33-3)13-8-19/h5-15H,4,16-17H2,1-3H3
InChIKeyZZUJPYQKUVFTQA-UHFFFAOYSA-N
XLogP5.03
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate (CID 57236475) is ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate is CCOC(=O)C(CC(=O)c1ccc(OC)cc1)(Cc1ccc(OC)cc1)c1ccc2nsnc2c1.
What is the InChIKey of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The InChIKey is ZZUJPYQKUVFTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-4-34-26(31)27(16-18-5-10-21(32-2)11-6-18,20-9-14-23-24(15-20)29-35-28-23)17-25(30)19-7-12-22(33-3)13-8-19/h5-15H,4,16-17H2,1-3H3.
What are the key properties of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate has a molecular weight of 490.58 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 57236475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).