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

C24H17N2NaO4S — CID 23705811

IUPACsodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C24H18N2O4S.Na/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20;/h2-12,14H,13H2,1H3,(H,28,29);/q;+1/p-1/b22-19-;
InChIKeyXVJHGXGBEFICKN-GXTSIBQPSA-M
MW452.47 g/mol
LogP0.33
Rot. Bonds7

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

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 23705811) has the molecular formula C24H17N2NaO4S and a molecular weight of 452.47 g/mol. Its IUPAC name is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID23705811
Molecular FormulaC24H17N2NaO4S
Molecular Weight452.47 g/mol
Exact Mass452.08
IUPAC Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C24H18N2O4S.Na/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20;/h2-12,14H,13H2,1H3,(H,28,29);/q;+1/p-1/b22-19-;
InChIKeyXVJHGXGBEFICKN-GXTSIBQPSA-M
XLogP0.33
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 23705811) is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].
What is the InChIKey of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is XVJHGXGBEFICKN-GXTSIBQPSA-M. The full InChI is InChI=1S/C24H18N2O4S.Na/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20;/h2-12,14H,13H2,1H3,(H,28,29);/q;+1/p-1/b22-19-;.
What are the key properties of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 452.47 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 23705811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).