5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid

C26H27N3O9S2 — CID 174455182

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1c1cccs1
InChIInChI=1S/C17H19N3O5S2.C9H8O4/c21-15-12-19(17(27(22,23)24)20(15)16-2-1-11-26-16)14-5-3-13(4-6-14)18-7-9-25-10-8-18;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6,11,17H,7-10,12H2,(H,22,23,24);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyJSANVGLGWNOVFI-UHFFFAOYSA-N
MW589.65 g/mol
LogP3.00
Rot. Bonds6

About 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid

5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid (PubChem CID 174455182) has the molecular formula C26H27N3O9S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid
PubChem CID174455182
Molecular FormulaC26H27N3O9S2
Molecular Weight589.65 g/mol
Exact Mass589.12
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1c1cccs1
InChIInChI=1S/C17H19N3O5S2.C9H8O4/c21-15-12-19(17(27(22,23)24)20(15)16-2-1-11-26-16)14-5-3-13(4-6-14)18-7-9-25-10-8-18;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6,11,17H,7-10,12H2,(H,22,23,24);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyJSANVGLGWNOVFI-UHFFFAOYSA-N
XLogP3.00
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid
CID 174455187
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)-4-oxoimidazolidine-2-sulfonic acid
CID 174467647
1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid
CID 174455196
1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid
CID 151235179
3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
CID 146173833
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
13-(3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 10519968
N-[(3-hydroxycyclobutyl)-thiophen-2-ylmethyl]-4-morpholin-4-ylbenzamide
CID 91776302
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174500100
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
N-[1-(4-morpholin-4-ylphenyl)ethyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 48681561

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid (CID 174455182) is 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1c1cccs1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid?
The InChIKey is JSANVGLGWNOVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2.C9H8O4/c21-15-12-19(17(27(22,23)24)20(15)16-2-1-11-26-16)14-5-3-13(4-6-14)18-7-9-25-10-8-18;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6,11,17H,7-10,12H2,(H,22,23,24);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid?
5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid has a molecular weight of 589.65 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174455182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).