(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H20N2O4S — CID 2268075

IUPAC(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C25H20N2O4S/c1-30-20-12-10-19(11-13-20)27-24(29)22(23(28)26-25(27)32)15-18-8-5-9-21(14-18)31-16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,28,32)/b22-15+
InChIKeySRMFCIVXWYBWMY-PXLXIMEGSA-N
MW444.51 g/mol
LogP4.11
Rot. Bonds6

About (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2268075) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2268075
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C25H20N2O4S/c1-30-20-12-10-19(11-13-20)27-24(29)22(23(28)26-25(27)32)15-18-8-5-9-21(14-18)31-16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,28,32)/b22-15+
InChIKeySRMFCIVXWYBWMY-PXLXIMEGSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
N-(4-methoxyphenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126389633
5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91447432
5-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90823424
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360111
methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4540239
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
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

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2268075) is (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SRMFCIVXWYBWMY-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-30-20-12-10-19(11-13-20)27-24(29)22(23(28)26-25(27)32)15-18-8-5-9-21(14-18)31-16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,28,32)/b22-15+.
What are the key properties of (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 444.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2268075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).