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

C25H19N2NaO5S — CID 23705901

IUPACsodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccccc2OC)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H20N2O5S.Na/c1-31-18-10-7-15(8-11-18)24(28)19(13-16-5-3-4-6-22(16)32-2)23(25(29)30)17-9-12-20-21(14-17)27-33-26-20;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-19-;
InChIKeyUXCFIYWSWLYISE-PDEWKSAASA-M
MW482.49 g/mol
LogP0.34
Rot. Bonds8

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

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate (PubChem CID 23705901) 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-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
PubChem CID23705901
Molecular FormulaC25H19N2NaO5S
Molecular Weight482.49 g/mol
Exact Mass482.09
IUPAC Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccccc2OC)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H20N2O5S.Na/c1-31-18-10-7-15(8-11-18)24(28)19(13-16-5-3-4-6-22(16)32-2)23(25(29)30)17-9-12-20-21(14-17)27-33-26-20;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-19-;
InChIKeyUXCFIYWSWLYISE-PDEWKSAASA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
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)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705794
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-[[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)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate (CID 23705901) is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-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-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2ccccc2OC)=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-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate?
The InChIKey is UXCFIYWSWLYISE-PDEWKSAASA-M. The full InChI is InChI=1S/C25H20N2O5S.Na/c1-31-18-10-7-15(8-11-18)24(28)19(13-16-5-3-4-6-22(16)32-2)23(25(29)30)17-9-12-20-21(14-17)27-33-26-20;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-19-;.
What are the key properties of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate?
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-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-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate is sourced from PubChem (CID 23705901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).