(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H13BrN2O3S — CID 2292797

IUPAC(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br
InChIInChI=1S/C17H13BrN2O3S/c1-3-7-20-16(22)12(15(21)19-17(20)24)9-11-5-6-14(13(18)10-11)23-8-4-2/h2-3,5-6,9-10H,1,7-8H2,(H,19,21,24)/b12-9+
InChIKeyWMZMMQRGWWZMGA-FMIVXFBMSA-N
MW405.27 g/mol
LogP2.27
Rot. Bonds5

About (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2292797) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2292797
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br
InChIInChI=1S/C17H13BrN2O3S/c1-3-7-20-16(22)12(15(21)19-17(20)24)9-11-5-6-14(13(18)10-11)23-8-4-2/h2-3,5-6,9-10H,1,7-8H2,(H,19,21,24)/b12-9+
InChIKeyWMZMMQRGWWZMGA-FMIVXFBMSA-N
XLogP2.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 21212677
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90918643
2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 2930333
5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91318273
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2292797) is (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WMZMMQRGWWZMGA-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-3-7-20-16(22)12(15(21)19-17(20)24)9-11-5-6-14(13(18)10-11)23-8-4-2/h2-3,5-6,9-10H,1,7-8H2,(H,19,21,24)/b12-9+.
What are the key properties of (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 405.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2292797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).