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

C18H15N3O3S — CID 91175643

IUPAC5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(C)noc2-c2ccccc2)C(=O)NC1=S
InChIInChI=1S/C18H15N3O3S/c1-3-9-21-17(23)14(16(22)19-18(21)25)10-13-11(2)20-24-15(13)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,19,22,25)
InChIKeyRVEDKZCGMAVXSY-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.46
Rot. Bonds4

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

5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91175643) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91175643
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(C)noc2-c2ccccc2)C(=O)NC1=S
InChIInChI=1S/C18H15N3O3S/c1-3-9-21-17(23)14(16(22)19-18(21)25)10-13-11(2)20-24-15(13)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,19,22,25)
InChIKeyRVEDKZCGMAVXSY-UHFFFAOYSA-N
XLogP2.46
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.46
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-[[3-methyl-5-(4-methylthiadiazol-5-yl)-1,2-oxazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90803728
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750
5-(1-benzothiophen-3-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91251863
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359626
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90986119

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91175643) is 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2c(C)noc2-c2ccccc2)C(=O)NC1=S.
What is the InChIKey of 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RVEDKZCGMAVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-3-9-21-17(23)14(16(22)19-18(21)25)10-13-11(2)20-24-15(13)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,19,22,25).
What are the key properties of 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 353.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91175643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).