4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C24H16N2O4S2 — CID 126194939

IUPAC4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C1NC(=S)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H16N2O4S2/c27-21-20(14-15-6-12-19(13-7-15)32-18-4-2-1-3-5-18)22(28)26(24(31)25-21)17-10-8-16(9-11-17)23(29)30/h1-14H,(H,29,30)(H,25,27,31)/b20-14+
InChIKeyKARNFQXBNXZWEF-XSFVSMFZSA-N
MW460.54 g/mol
LogP4.37
Rot. Bonds5

About 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 126194939) has the molecular formula C24H16N2O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID126194939
Molecular FormulaC24H16N2O4S2
Molecular Weight460.54 g/mol
Exact Mass460.06
IUPAC Name4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C1NC(=S)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H16N2O4S2/c27-21-20(14-15-6-12-19(13-7-15)32-18-4-2-1-3-5-18)22(28)26(24(31)25-21)17-10-8-16(9-11-17)23(29)30/h1-14H,(H,29,30)(H,25,27,31)/b20-14+
InChIKeyKARNFQXBNXZWEF-XSFVSMFZSA-N
XLogP4.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.37
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'}

Analyze 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196758
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242772
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3943874
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
4-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126202416
3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963454
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 126194939) is 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C1NC(=S)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is KARNFQXBNXZWEF-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H16N2O4S2/c27-21-20(14-15-6-12-19(13-7-15)32-18-4-2-1-3-5-18)22(28)26(24(31)25-21)17-10-8-16(9-11-17)23(29)30/h1-14H,(H,29,30)(H,25,27,31)/b20-14+.
What are the key properties of 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 460.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 126194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).