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

C25H19N2NaO5S — CID 23705869

IUPACsodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H20N2O5S.Na/c1-31-18-9-6-16(7-10-18)24(28)20(13-15-4-3-5-19(12-15)32-2)23(25(29)30)17-8-11-21-22(14-17)27-33-26-21;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-20-;
InChIKeyTVRHNEHQNVYXNK-QTXBERLJSA-M
MW482.49 g/mol
LogP0.34
Rot. Bonds8

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

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate (PubChem CID 23705869) has the molecular formula C25H19N2NaO5S and a molecular weight of 482.49 g/mol. Its IUPAC name is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
PubChem CID23705869
Molecular FormulaC25H19N2NaO5S
Molecular Weight482.49 g/mol
Exact Mass482.09
IUPAC Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H20N2O5S.Na/c1-31-18-9-6-16(7-10-18)24(28)20(13-15-4-3-5-19(12-15)32-2)23(25(29)30)17-8-11-21-22(14-17)27-33-26-21;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-20-;
InChIKeyTVRHNEHQNVYXNK-QTXBERLJSA-M
XLogP0.34
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(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
2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
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)-4-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate
CID 74088568
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate
CID 23705803
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate
CID 23705831
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
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 2-(2,1,3-benzothiadiazol-5-yl)-4-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 159379998
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate
CID 23705836

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate (CID 23705869) is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].
What is the InChIKey of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The InChIKey is TVRHNEHQNVYXNK-QTXBERLJSA-M. The full InChI is InChI=1S/C25H20N2O5S.Na/c1-31-18-9-6-16(7-10-18)24(28)20(13-15-4-3-5-19(12-15)32-2)23(25(29)30)17-8-11-21-22(14-17)27-33-26-21;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-20-;.
What are the key properties of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate?
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate has a molecular weight of 482.49 g/mol, XLogP of 0.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate is sourced from PubChem (CID 23705869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).