5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H14N2O4S — CID 91482985

IUPAC5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC2=COc3ccc(O)cc3C2)C(=O)NC1=S
InChIInChI=1S/C17H14N2O4S/c1-2-5-19-16(22)13(15(21)18-17(19)24)7-10-6-11-8-12(20)3-4-14(11)23-9-10/h2-4,7-9,20H,1,5-6H2,(H,18,21,24)
InChIKeyCXPBLGHNZRFDEP-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.57
Rot. Bonds3

About 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91482985) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91482985
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC2=COc3ccc(O)cc3C2)C(=O)NC1=S
InChIInChI=1S/C17H14N2O4S/c1-2-5-19-16(22)13(15(21)18-17(19)24)7-10-6-11-8-12(20)3-4-14(11)23-9-10/h2-4,7-9,20H,1,5-6H2,(H,18,21,24)
InChIKeyCXPBLGHNZRFDEP-UHFFFAOYSA-N
XLogP1.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

1-allyl-5-(3-allyl-4-hydroxy-5-methoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 5345529
5-[(2-Hydroxy-5-methoxyphenyl)methylene]-2-thioxo-1,3-dihydropyrimidine-4,6-di one
CID 16457091
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5338158
(5Z)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1740009
1-Prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
CID 90751994
5-[[2-Hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90851129
1-Prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
CID 91196108
(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
CID 140487655
(5E)-5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140488225
(5E)-1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
CID 140488612
5-(2,5-Dimethoxybenzylidene)-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 625766
1-allyl-5-(3-hydroxy-4-methoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 873311

Frequently Asked Questions

What is the IUPAC name of 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91482985) is 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=CC2=COc3ccc(O)cc3C2)C(=O)NC1=S.
What is the InChIKey of 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CXPBLGHNZRFDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-5-19-16(22)13(15(21)18-17(19)24)7-10-6-11-8-12(20)3-4-14(11)23-9-10/h2-4,7-9,20H,1,5-6H2,(H,18,21,24).
What are the key properties of 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 342.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-hydroxy-4H-chromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91482985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).