methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate

C28H24N2O5S — CID 4540239

IUPACmethyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(C=C3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c2)cc1
InChIInChI=1S/C28H24N2O5S/c1-17-7-12-22(13-18(17)2)30-26(32)24(25(31)29-28(30)36)15-20-5-4-6-23(14-20)35-16-19-8-10-21(11-9-19)27(33)34-3/h4-15H,16H2,1-3H3,(H,29,31,36)
InChIKeyXROSXQXQRZUVRB-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.50
Rot. Bonds6

About methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 4540239) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
PubChem CID4540239
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Namemethyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(C=C3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c2)cc1
InChIInChI=1S/C28H24N2O5S/c1-17-7-12-22(13-18(17)2)30-26(32)24(25(31)29-28(30)36)15-20-5-4-6-23(14-20)35-16-19-8-10-21(11-9-19)27(33)34-3/h4-15H,16H2,1-3H3,(H,29,31,36)
InChIKeyXROSXQXQRZUVRB-UHFFFAOYSA-N
XLogP4.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4539310
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126391876
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126387509
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126380639
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963454
1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1319353
methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126268337
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126263114

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate (CID 4540239) is methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc(C=C3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c2)cc1.
What is the InChIKey of methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is XROSXQXQRZUVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-17-7-12-22(13-18(17)2)30-26(32)24(25(31)29-28(30)36)15-20-5-4-6-23(14-20)35-16-19-8-10-21(11-9-19)27(33)34-3/h4-15H,16H2,1-3H3,(H,29,31,36).
What are the key properties of methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 500.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 4540239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).