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

C27H28N4O9S — CID 174455187

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1c1cccnc1
InChIInChI=1S/C18H20N4O5S.C9H8O4/c23-17-13-21(15-5-3-14(4-6-15)20-8-10-27-11-9-20)18(28(24,25)26)22(17)16-2-1-7-19-12-16;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-7,12,18H,8-11,13H2,(H,24,25,26);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyVEFONQZCTYHXHJ-UHFFFAOYSA-N
MW584.61 g/mol
LogP2.33
Rot. Bonds6

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

5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid (PubChem CID 174455187) has the molecular formula C27H28N4O9S and a molecular weight of 584.61 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid
PubChem CID174455187
Molecular FormulaC27H28N4O9S
Molecular Weight584.61 g/mol
Exact Mass584.16
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1c1cccnc1
InChIInChI=1S/C18H20N4O5S.C9H8O4/c23-17-13-21(15-5-3-14(4-6-15)20-8-10-27-11-9-20)18(28(24,25)26)22(17)16-2-1-7-19-12-16;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-7,12,18H,8-11,13H2,(H,24,25,26);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyVEFONQZCTYHXHJ-UHFFFAOYSA-N
XLogP2.33
TPSA177.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 52.33
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-thiophen-2-ylimidazolidine-2-sulfonic acid
CID 174455182
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
2-[(2R)-4-pyridin-3-ylmorpholin-2-yl]propan-2-ol
CID 172575903
(1R)-1-(4-morpholin-4-ylphenyl)-1-pyridin-3-ylethanol
CID 171485644
4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-pyridin-3-ylimidazole-2-thione
CID 91052507
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
N-(2,4-dimorpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24676967
methyl 2-[(2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carbonyl)amino]-5-morpholin-4-ylbenzoate
CID 56523072
8-methyl-4-morpholin-4-yl-6-pyridin-3-yl-5,9-dihydropyrimido[4,5-e][1,3]diazepin-7-one
CID 134793480
N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
4-(4-morpholin-4-ylsulfonylbenzoyl)-1-pyridin-3-ylpiperazin-2-one
CID 126855625

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid (CID 174455187) is 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CN(c2ccc(N3CCOCC3)cc2)C(S(=O)(=O)O)N1c1cccnc1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid?
The InChIKey is VEFONQZCTYHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S.C9H8O4/c23-17-13-21(15-5-3-14(4-6-15)20-8-10-27-11-9-20)18(28(24,25)26)22(17)16-2-1-7-19-12-16;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-7,12,18H,8-11,13H2,(H,24,25,26);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-pyridin-3-ylimidazolidine-2-sulfonic acid?
5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid has a molecular weight of 584.61 g/mol, XLogP of 2.33, 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-pyridin-3-ylimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174455187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).