3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid

C24H16N2O5S — CID 91005496

IUPAC3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
SMILESO=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H16N2O5S/c27-21-20(14-15-5-4-6-16(13-15)23(29)30)22(28)26(24(32)25-21)17-9-11-19(12-10-17)31-18-7-2-1-3-8-18/h1-14H,(H,29,30)(H,25,27,32)
InChIKeyWDOWKLHNSSRAKZ-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.01
Rot. Bonds5

About 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid

3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid (PubChem CID 91005496) has the molecular formula C24H16N2O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
PubChem CID91005496
Molecular FormulaC24H16N2O5S
Molecular Weight444.47 g/mol
Exact Mass444.08
IUPAC Name3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
SMILESO=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H16N2O5S/c27-21-20(14-15-5-4-6-16(13-15)23(29)30)22(28)26(24(32)25-21)17-9-11-19(12-10-17)31-18-7-2-1-3-8-18/h1-14H,(H,29,30)(H,25,27,32)
InChIKeyWDOWKLHNSSRAKZ-UHFFFAOYSA-N
XLogP4.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
3-[5-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 90700708
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523
5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91171260
1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90935379
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90733032
5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91179078
5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90939742
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid (CID 91005496) is 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid?
The InChIKey is WDOWKLHNSSRAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5S/c27-21-20(14-15-5-4-6-16(13-15)23(29)30)22(28)26(24(32)25-21)17-9-11-19(12-10-17)31-18-7-2-1-3-8-18/h1-14H,(H,29,30)(H,25,27,32).
What are the key properties of 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid?
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 91005496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).