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

C21H18N2O6S — CID 3982716

IUPAC3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCOc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(OC)c1C
InChIInChI=1S/C21H18N2O6S/c1-11-16(28-2)8-7-12(17(11)29-3)10-15-18(24)22-21(30)23(19(15)25)14-6-4-5-13(9-14)20(26)27/h4-10H,1-3H3,(H,26,27)(H,22,24,30)
InChIKeyQJHNWLOYGBPXRP-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.54
Rot. Bonds5

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

3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3982716) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3982716
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCOc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(OC)c1C
InChIInChI=1S/C21H18N2O6S/c1-11-16(28-2)8-7-12(17(11)29-3)10-15-18(24)22-21(30)23(19(15)25)14-6-4-5-13(9-14)20(26)27/h4-10H,1-3H3,(H,26,27)(H,22,24,30)
InChIKeyQJHNWLOYGBPXRP-UHFFFAOYSA-N
XLogP2.54
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3579926
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361
1-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2870648
3-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6846525
3-[5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5136237
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3484582
3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3883647
3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4559219
3-[5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5171338
3-[5-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4004016
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3982716) is 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(OC)c1C.
What is the InChIKey of 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is QJHNWLOYGBPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-11-16(28-2)8-7-12(17(11)29-3)10-15-18(24)22-21(30)23(19(15)25)14-6-4-5-13(9-14)20(26)27/h4-10H,1-3H3,(H,26,27)(H,22,24,30).
What are the key properties of 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 426.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3982716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).