5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C33H25N3O4S — CID 90884588

IUPAC5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Oc2c(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c3ccccc3n2C)cc1
InChIInChI=1S/C33H25N3O4S/c1-21-12-16-25(17-13-21)40-32-27(26-10-6-7-11-29(26)35(32)2)20-28-30(37)34-33(41)36(31(28)38)22-14-18-24(19-15-22)39-23-8-4-3-5-9-23/h3-20H,1-2H3,(H,34,37,41)
InChIKeyCURLKZBADNCCNX-UHFFFAOYSA-N
MW559.65 g/mol
LogP6.90
Rot. Bonds6

About 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90884588) has the molecular formula C33H25N3O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90884588
Molecular FormulaC33H25N3O4S
Molecular Weight559.65 g/mol
Exact Mass559.16
IUPAC Name5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Oc2c(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c3ccccc3n2C)cc1
InChIInChI=1S/C33H25N3O4S/c1-21-12-16-25(17-13-21)40-32-27(26-10-6-7-11-29(26)35(32)2)20-28-30(37)34-33(41)36(31(28)38)22-14-18-24(19-15-22)39-23-8-4-3-5-9-23/h3-20H,1-2H3,(H,34,37,41)
InChIKeyCURLKZBADNCCNX-UHFFFAOYSA-N
XLogP6.90
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.90
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'}

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Related Compounds

1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91382443
1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91410607
5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91004499
5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
5-[(4,5-dimethylfuran-2-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099588
5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91471615
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 90912863
5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91385233
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[(3-methylimidazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91284964
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459

Frequently Asked Questions

What is the IUPAC name of 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90884588) is 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(Oc2c(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c3ccccc3n2C)cc1.
What is the InChIKey of 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CURLKZBADNCCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O4S/c1-21-12-16-25(17-13-21)40-32-27(26-10-6-7-11-29(26)35(32)2)20-28-30(37)34-33(41)36(31(28)38)22-14-18-24(19-15-22)39-23-8-4-3-5-9-23/h3-20H,1-2H3,(H,34,37,41).
What are the key properties of 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 559.65 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90884588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).