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

C26H19ClN2O6S — CID 2879399

IUPAC4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H19ClN2O6S/c1-34-22-13-16(4-11-21(22)35-14-15-2-5-17(6-3-15)25(32)33)12-20-23(30)28-26(36)29(24(20)31)19-9-7-18(27)8-10-19/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36)
InChIKeyVDLPJLHEBCLWGU-UHFFFAOYSA-N
MW522.97 g/mol
LogP4.46
Rot. Bonds7

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

4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 2879399) has the molecular formula C26H19ClN2O6S and a molecular weight of 522.97 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID2879399
Molecular FormulaC26H19ClN2O6S
Molecular Weight522.97 g/mol
Exact Mass522.07
IUPAC Name4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H19ClN2O6S/c1-34-22-13-16(4-11-21(22)35-14-15-2-5-17(6-3-15)25(32)33)12-20-23(30)28-26(36)29(24(20)31)19-9-7-18(27)8-10-19/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36)
InChIKeyVDLPJLHEBCLWGU-UHFFFAOYSA-N
XLogP4.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 54.46
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'}

Analyze 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124531270
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
2-[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 91101026
3-[[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124533965
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456
4-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126202416
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2251625
4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 46497579
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 2879399) is 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is VDLPJLHEBCLWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6S/c1-34-22-13-16(4-11-21(22)35-14-15-2-5-17(6-3-15)25(32)33)12-20-23(30)28-26(36)29(24(20)31)19-9-7-18(27)8-10-19/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36).
What are the key properties of 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 522.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 2879399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).