sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C25H17N2NaO6S — CID 23705794

IUPACsodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H18N2O6S.Na/c1-31-17-6-3-15(4-7-17)24(28)18(10-14-2-9-21-22(11-14)33-13-32-21)23(25(29)30)16-5-8-19-20(12-16)27-34-26-19;/h2-9,11-12H,10,13H2,1H3,(H,29,30);/q;+1/p-1/b23-18-;
InChIKeyNYFXVGBSKIOXSC-XTMYEIJHSA-M
MW496.48 g/mol
LogP0.06
Rot. Bonds7

About sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 23705794) has the molecular formula C25H17N2NaO6S and a molecular weight of 496.48 g/mol. Its IUPAC name is sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID23705794
Molecular FormulaC25H17N2NaO6S
Molecular Weight496.48 g/mol
Exact Mass496.07
IUPAC Namesodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H18N2O6S.Na/c1-31-17-6-3-15(4-7-17)24(28)18(10-14-2-9-21-22(11-14)33-13-32-21)23(25(29)30)16-5-8-19-20(12-16)27-34-26-19;/h2-9,11-12H,10,13H2,1H3,(H,29,30);/q;+1/p-1/b23-18-;
InChIKeyNYFXVGBSKIOXSC-XTMYEIJHSA-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

3-(2,1,3-Benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 9871348
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23677049
Sodium;(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23686097
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-chloro-4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 44295172
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23705767
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705811
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-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705900
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705901
sodium (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 44294579
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 44294711

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 23705794) is sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].
What is the InChIKey of sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is NYFXVGBSKIOXSC-XTMYEIJHSA-M. The full InChI is InChI=1S/C25H18N2O6S.Na/c1-31-17-6-3-15(4-7-17)24(28)18(10-14-2-9-21-22(11-14)33-13-32-21)23(25(29)30)16-5-8-19-20(12-16)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 (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
sodium (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-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 (Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 23705794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).