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

C23H17N2NaO3S2 — CID 70289466

IUPACsodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate
SMILESCc1ccc(CC(C(=O)c2cc(C)cs2)=C(C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C23H18N2O3S2.Na/c1-13-3-5-15(6-4-13)10-17(22(26)20-9-14(2)12-29-20)21(23(27)28)16-7-8-18-19(11-16)25-30-24-18;/h3-9,11-12H,10H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyCYCUJYVZEVMPJG-UHFFFAOYSA-M
MW456.52 g/mol
LogP1.00
Rot. Bonds6

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

sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate (PubChem CID 70289466) has the molecular formula C23H17N2NaO3S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate
PubChem CID70289466
Molecular FormulaC23H17N2NaO3S2
Molecular Weight456.52 g/mol
Exact Mass456.06
IUPAC Namesodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate
SMILESCc1ccc(CC(C(=O)c2cc(C)cs2)=C(C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C23H18N2O3S2.Na/c1-13-3-5-15(6-4-13)10-17(22(26)20-9-14(2)12-29-20)21(23(27)28)16-7-8-18-19(11-16)25-30-24-18;/h3-9,11-12H,10H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyCYCUJYVZEVMPJG-UHFFFAOYSA-M
XLogP1.00
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.00
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 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
The IUPAC name of sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate (CID 70289466) is sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
The canonical SMILES for sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate is Cc1ccc(CC(C(=O)c2cc(C)cs2)=C(C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].
What is the InChIKey of sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
The InChIKey is CYCUJYVZEVMPJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N2O3S2.Na/c1-13-3-5-15(6-4-13)10-17(22(26)20-9-14(2)12-29-20)21(23(27)28)16-7-8-18-19(11-16)25-30-24-18;/h3-9,11-12H,10H2,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate has a molecular weight of 456.52 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 70289466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).