2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid

C22H16N2O4S2 — CID 74953225

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2cccs2)=C(C(=O)O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C22H16N2O4S2/c1-28-15-7-4-13(5-8-15)21(25)17(12-16-3-2-10-29-16)20(22(26)27)14-6-9-18-19(11-14)24-30-23-18/h2-11H,12H2,1H3,(H,26,27)
InChIKeyLTVRFAGIJIXVTA-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.73
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid (PubChem CID 74953225) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
PubChem CID74953225
Molecular FormulaC22H16N2O4S2
Molecular Weight436.51 g/mol
Exact Mass436.06
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2cccs2)=C(C(=O)O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C22H16N2O4S2/c1-28-15-7-4-13(5-8-15)21(25)17(12-16-3-2-10-29-16)20(22(26)27)14-6-9-18-19(11-14)24-30-23-18/h2-11H,12H2,1H3,(H,26,27)
InChIKeyLTVRFAGIJIXVTA-UHFFFAOYSA-N
XLogP4.73
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid (CID 74953225) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid is COc1ccc(C(=O)C(Cc2cccs2)=C(C(=O)O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid?
The InChIKey is LTVRFAGIJIXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c1-28-15-7-4-13(5-8-15)21(25)17(12-16-3-2-10-29-16)20(22(26)27)14-6-9-18-19(11-14)24-30-23-18/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid has a molecular weight of 436.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 74953225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).