sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate

C25H17N2NaO6S — CID 23705837

IUPACsodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
SMILESCOc1cccc(C/C(C(=O)c2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+]
InChIInChI=1S/C25H18N2O6S.Na/c1-31-17-4-2-3-14(9-17)10-18(24(28)16-6-8-21-22(12-16)33-13-32-21)23(25(29)30)15-5-7-19-20(11-15)27-34-26-19;/h2-9,11-12H,10,13H2,1H3,(H,29,30);/q;+1/p-1/b23-18+;
InChIKeyFXXGWAMDCMDVNP-XHMOQMQQSA-M
MW496.48 g/mol
LogP0.06
Rot. Bonds7

About sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate

sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate (PubChem CID 23705837) has the molecular formula C25H17N2NaO6S and a molecular weight of 496.48 g/mol. Its IUPAC name is sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
PubChem CID23705837
Molecular FormulaC25H17N2NaO6S
Molecular Weight496.48 g/mol
Exact Mass496.07
IUPAC Namesodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
SMILESCOc1cccc(C/C(C(=O)c2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+]
InChIInChI=1S/C25H18N2O6S.Na/c1-31-17-4-2-3-14(9-17)10-18(24(28)16-6-8-21-22(12-16)33-13-32-21)23(25(29)30)15-5-7-19-20(11-15)27-34-26-19;/h2-9,11-12H,10,13H2,1H3,(H,29,30);/q;+1/p-1/b23-18+;
InChIKeyFXXGWAMDCMDVNP-XHMOQMQQSA-M
XLogP0.06
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
CID 139758202
2-(2,1,3-benzothiadiazol-5-yl)-4-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
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-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
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-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 56947086
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23705825
2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
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-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 91930983

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The IUPAC name of 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) is sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate is COc1cccc(C/C(C(=O)c2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+].
What is the InChIKey of sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The InChIKey is FXXGWAMDCMDVNP-XHMOQMQQSA-M. The full InChI is InChI=1S/C25H18N2O6S.Na/c1-31-17-4-2-3-14(9-17)10-18(24(28)16-6-8-21-22(12-16)33-13-32-21)23(25(29)30)15-5-7-19-20(11-15)27-34-26-19;/h2-9,11-12H,10,13H2,1H3,(H,29,30);/q;+1/p-1/b23-18+;.
What are the key properties of sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate has a molecular weight of 496.48 g/mol, XLogP of 0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate is sourced from PubChem (CID 23705837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).