5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H22N2O5S — CID 91132629

IUPAC5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCOc1c(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cccc1OC
InChIInChI=1S/C27H22N2O5S/c1-3-16-33-24-18(8-7-11-23(24)32-2)17-22-25(30)28-27(35)29(26(22)31)19-12-14-21(15-13-19)34-20-9-5-4-6-10-20/h3-15,17H,1,16H2,2H3,(H,28,30,35)
InChIKeyNZZJYZSVNXOQIS-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.88
Rot. Bonds8

About 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91132629) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91132629
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCOc1c(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cccc1OC
InChIInChI=1S/C27H22N2O5S/c1-3-16-33-24-18(8-7-11-23(24)32-2)17-22-25(30)28-27(35)29(26(22)31)19-12-14-21(15-13-19)34-20-9-5-4-6-10-20/h3-15,17H,1,16H2,2H3,(H,28,30,35)
InChIKeyNZZJYZSVNXOQIS-UHFFFAOYSA-N
XLogP4.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.88
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': 'isolated_alkene', '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

5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[[2-(4-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099032
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
5-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90823424
1-(4-phenoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90992772
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91485500
5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943
5-[[2-(2-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91040630
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91132629) is 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCOc1c(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cccc1OC.
What is the InChIKey of 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NZZJYZSVNXOQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-3-16-33-24-18(8-7-11-23(24)32-2)17-22-25(30)28-27(35)29(26(22)31)19-12-14-21(15-13-19)34-20-9-5-4-6-10-20/h3-15,17H,1,16H2,2H3,(H,28,30,35).
What are the key properties of 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 486.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91132629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).