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

C24H21N3O3S — CID 91004499

IUPAC5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(Oc3cccc(C)c3)n(C)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C24H21N3O3S/c1-4-12-27-22(29)19(21(28)25-24(27)31)14-18-17-10-5-6-11-20(17)26(3)23(18)30-16-9-7-8-15(2)13-16/h4-11,13-14H,1,12H2,2-3H3,(H,25,28,31)
InChIKeyFZBGYQZYBCJMBE-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.09
Rot. Bonds5

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

5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91004499) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91004499
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(Oc3cccc(C)c3)n(C)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C24H21N3O3S/c1-4-12-27-22(29)19(21(28)25-24(27)31)14-18-17-10-5-6-11-20(17)26(3)23(18)30-16-9-7-8-15(2)13-16/h4-11,13-14H,1,12H2,2-3H3,(H,25,28,31)
InChIKeyFZBGYQZYBCJMBE-UHFFFAOYSA-N
XLogP4.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.09
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': '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-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90884588
1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91382443
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 876351
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750
1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91410607
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359626
(5E)-5-[(9-ethylcarbazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124677543
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-(1-benzothiophen-3-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91251863
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061

Frequently Asked Questions

What is the IUPAC name of 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91004499) is 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2c(Oc3cccc(C)c3)n(C)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FZBGYQZYBCJMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-4-12-27-22(29)19(21(28)25-24(27)31)14-18-17-10-5-6-11-20(17)26(3)23(18)30-16-9-7-8-15(2)13-16/h4-11,13-14H,1,12H2,2-3H3,(H,25,28,31).
What are the key properties of 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 431.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-methyl-2-(3-methylphenoxy)indol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91004499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).