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

C25H18FN2NaO5S — CID 23705900

IUPACsodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H19FN2O5S.Na/c1-32-17-7-4-15(5-8-17)24(29)18(11-14-3-10-22(33-2)19(26)12-14)23(25(30)31)16-6-9-20-21(13-16)28-34-27-20;/h3-10,12-13H,11H2,1-2H3,(H,30,31);/q;+1/p-1/b23-18-;
InChIKeyWFFAUHPJIVSAGW-XTMYEIJHSA-M
MW500.48 g/mol
LogP0.48
Rot. Bonds8

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

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 23705900) has the molecular formula C25H18FN2NaO5S and a molecular weight of 500.48 g/mol. Its IUPAC name is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID23705900
Molecular FormulaC25H18FN2NaO5S
Molecular Weight500.48 g/mol
Exact Mass500.08
IUPAC Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C25H19FN2O5S.Na/c1-32-17-7-4-15(5-8-17)24(29)18(11-14-3-10-22(33-2)19(26)12-14)23(25(30)31)16-6-9-20-21(13-16)28-34-27-20;/h3-10,12-13H,11H2,1-2H3,(H,30,31);/q;+1/p-1/b23-18-;
InChIKeyWFFAUHPJIVSAGW-XTMYEIJHSA-M
XLogP0.48
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 50.48
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 (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)-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)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 23705900) is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].
What is the InChIKey of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is WFFAUHPJIVSAGW-XTMYEIJHSA-M. The full InChI is InChI=1S/C25H19FN2O5S.Na/c1-32-17-7-4-15(5-8-17)24(29)18(11-14-3-10-22(33-2)19(26)12-14)23(25(30)31)16-6-9-20-21(13-16)28-34-27-20;/h3-10,12-13H,11H2,1-2H3,(H,30,31);/q;+1/p-1/b23-18-;.
What are the key properties of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 500.48 g/mol, XLogP of 0.48, 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)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 23705900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).