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

C25H19N2NaO4S2 — CID 23705836

IUPACsodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate
SMILESCOc1ccccc1C/C(C(=O)c1ccc(SC)cc1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+]
InChIInChI=1S/C25H20N2O4S2.Na/c1-31-22-6-4-3-5-16(22)13-19(24(28)15-7-10-18(32-2)11-8-15)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+;
InChIKeyKRTBTZDTLGMINI-IMPZXOFZSA-M
MW498.56 g/mol
LogP1.05
Rot. Bonds8

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

sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate (PubChem CID 23705836) has the molecular formula C25H19N2NaO4S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate
PubChem CID23705836
Molecular FormulaC25H19N2NaO4S2
Molecular Weight498.56 g/mol
Exact Mass498.07
IUPAC Namesodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate
SMILESCOc1ccccc1C/C(C(=O)c1ccc(SC)cc1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+]
InChIInChI=1S/C25H20N2O4S2.Na/c1-31-22-6-4-3-5-16(22)13-19(24(28)15-7-10-18(32-2)11-8-15)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+;
InChIKeyKRTBTZDTLGMINI-IMPZXOFZSA-M
XLogP1.05
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate (CID 23705836) is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate is COc1ccccc1C/C(C(=O)c1ccc(SC)cc1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+].
What is the InChIKey of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate?
The InChIKey is KRTBTZDTLGMINI-IMPZXOFZSA-M. The full InChI is InChI=1S/C25H20N2O4S2.Na/c1-31-22-6-4-3-5-16(22)13-19(24(28)15-7-10-18(32-2)11-8-15)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 (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate?
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate has a molecular weight of 498.56 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 23705836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).