4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid

C25H18N2O6S — CID 56995470

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
SMILESCOc1ccccc1CC(C(=O)c1ccc2c(c1)OCO2)=C(C(=O)O)c1ccc2nsnc2c1
InChIInChI=1S/C25H18N2O6S/c1-31-20-5-3-2-4-14(20)10-17(24(28)16-7-9-21-22(12-16)33-13-32-21)23(25(29)30)15-6-8-18-19(11-15)27-34-26-18/h2-9,11-12H,10,13H2,1H3,(H,29,30)
InChIKeyRRMYAFJNFYFQNJ-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.39
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 56995470) has the molecular formula C25H18N2O6S and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
PubChem CID56995470
Molecular FormulaC25H18N2O6S
Molecular Weight474.49 g/mol
Exact Mass474.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
SMILESCOc1ccccc1CC(C(=O)c1ccc2c(c1)OCO2)=C(C(=O)O)c1ccc2nsnc2c1
InChIInChI=1S/C25H18N2O6S/c1-31-20-5-3-2-4-14(20)10-17(24(28)16-7-9-21-22(12-16)33-13-32-21)23(25(29)30)15-6-8-18-19(11-15)27-34-26-18/h2-9,11-12H,10,13H2,1H3,(H,29,30)
InChIKeyRRMYAFJNFYFQNJ-UHFFFAOYSA-N
XLogP4.39
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.39
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

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid
CID 57086183
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate
CID 74088568
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
CID 57020558
sodium 2-(2,1,3-benzothiadiazol-5-yl)-4-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 159379998
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
CID 57153525
sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate
CID 74088602
sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705837
2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(3,4,5-trimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 57109257
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412295
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate
CID 23705836
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid (CID 56995470) is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid is COc1ccccc1CC(C(=O)c1ccc2c(c1)OCO2)=C(C(=O)O)c1ccc2nsnc2c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
The InChIKey is RRMYAFJNFYFQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6S/c1-31-20-5-3-2-4-14(20)10-17(24(28)16-7-9-21-22(12-16)33-13-32-21)23(25(29)30)15-6-8-18-19(11-15)27-34-26-18/h2-9,11-12H,10,13H2,1H3,(H,29,30).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 474.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 56995470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).