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

C19H13N2O5S- — CID 6959250

IUPAC4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H14N2O5S/c22-16-14(17(23)21-19(27)20-16)9-13-3-1-2-4-15(13)26-10-11-5-7-12(8-6-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,27)/p-1
InChIKeyZENKRDIIWCATMM-UHFFFAOYSA-M
MW381.39 g/mol
LogP0.54
Rot. Bonds5

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

4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 6959250) has the molecular formula C19H13N2O5S- and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID6959250
Molecular FormulaC19H13N2O5S-
Molecular Weight381.39 g/mol
Exact Mass381.06
IUPAC Name4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H14N2O5S/c22-16-14(17(23)21-19(27)20-16)9-13-3-1-2-4-15(13)26-10-11-5-7-12(8-6-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,27)/p-1
InChIKeyZENKRDIIWCATMM-UHFFFAOYSA-M
XLogP0.54
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.54
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'}

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

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Related Compounds

methyl 4-[[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 3407944
4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7428367
[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1339887
5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2267465
2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3617867
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 6959041
4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2288765
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6979977

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 6959250) is 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is ZENKRDIIWCATMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O5S/c22-16-14(17(23)21-19(27)20-16)9-13-3-1-2-4-15(13)26-10-11-5-7-12(8-6-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,27)/p-1.
What are the key properties of 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 381.39 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6959250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).