(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid

C25H18N2O5S — CID 10173856

IUPAC(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)c1ccc2nsnc2c1
InChIInChI=1S/C25H18N2O5S/c28-24(17-7-9-21-22(14-17)32-11-10-31-21)18(12-15-4-2-1-3-5-15)23(25(29)30)16-6-8-19-20(13-16)27-33-26-19/h1-9,13-14H,10-12H2,(H,29,30)/b23-18-
InChIKeyMUIZDFCJAJKGOB-NKFKGCMQSA-N
MW458.50 g/mol
LogP4.43
Rot. Bonds6

About (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid

(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid (PubChem CID 10173856) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
PubChem CID10173856
Molecular FormulaC25H18N2O5S
Molecular Weight458.50 g/mol
Exact Mass458.09
IUPAC Name(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)c1ccc2nsnc2c1
InChIInChI=1S/C25H18N2O5S/c28-24(17-7-9-21-22(14-17)32-11-10-31-21)18(12-15-4-2-1-3-5-15)23(25(29)30)16-6-8-19-20(13-16)27-33-26-19/h1-9,13-14H,10-12H2,(H,29,30)/b23-18-
InChIKeyMUIZDFCJAJKGOB-NKFKGCMQSA-N
XLogP4.43
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.43
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

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
CID 57153525
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
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412305
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
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
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412295
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56981563
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-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (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) is (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid is O=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)c1ccc2nsnc2c1.
What is the InChIKey of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid?
The InChIKey is MUIZDFCJAJKGOB-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H18N2O5S/c28-24(17-7-9-21-22(14-17)32-11-10-31-21)18(12-15-4-2-1-3-5-15)23(25(29)30)16-6-8-19-20(13-16)27-33-26-19/h1-9,13-14H,10-12H2,(H,29,30)/b23-18-.
What are the key properties of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid?
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid has a molecular weight of 458.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10173856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).