sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate

C23H15N2NaO5S2 — CID 70288204

IUPACsodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate
SMILESCc1csc(C(=O)C(Cc2ccc3c(c2)OCO3)=C(C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+]
InChIInChI=1S/C23H16N2O5S2.Na/c1-12-6-20(31-10-12)22(26)15(7-13-2-5-18-19(8-13)30-11-29-18)21(23(27)28)14-3-4-16-17(9-14)25-32-24-16;/h2-6,8-10H,7,11H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyHVJHHQWNRXRNKU-UHFFFAOYSA-M
MW486.51 g/mol
LogP0.42
Rot. Bonds6

About sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate

sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate (PubChem CID 70288204) has the molecular formula C23H15N2NaO5S2 and a molecular weight of 486.51 g/mol. Its IUPAC name is sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate
PubChem CID70288204
Molecular FormulaC23H15N2NaO5S2
Molecular Weight486.51 g/mol
Exact Mass486.03
IUPAC Namesodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate
SMILESCc1csc(C(=O)C(Cc2ccc3c(c2)OCO3)=C(C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+]
InChIInChI=1S/C23H16N2O5S2.Na/c1-12-6-20(31-10-12)22(26)15(7-13-2-5-18-19(8-13)30-11-29-18)21(23(27)28)14-3-4-16-17(9-14)25-32-24-16;/h2-6,8-10H,7,11H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyHVJHHQWNRXRNKU-UHFFFAOYSA-M
XLogP0.42
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
The IUPAC name of sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate (CID 70288204) is sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
The canonical SMILES for sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate is Cc1csc(C(=O)C(Cc2ccc3c(c2)OCO3)=C(C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+].
What is the InChIKey of sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
The InChIKey is HVJHHQWNRXRNKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16N2O5S2.Na/c1-12-6-20(31-10-12)22(26)15(7-13-2-5-18-19(8-13)30-11-29-18)21(23(27)28)14-3-4-16-17(9-14)25-32-24-16;/h2-6,8-10H,7,11H2,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate?
sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate has a molecular weight of 486.51 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 70288204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).