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

C15H13BrN2O3S — CID 1358679

IUPAC(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(=O)NC1=S
InChIInChI=1S/C15H13BrN2O3S/c1-3-6-18-14(20)11(13(19)17-15(18)22)8-9-7-10(16)4-5-12(9)21-2/h3-5,7-8H,1,6H2,2H3,(H,17,19,22)/b11-8-
InChIKeyHSLUSLXCRWMSTQ-FLIBITNWSA-N
MW381.25 g/mol
LogP2.27
Rot. Bonds4

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

(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1358679) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1358679
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(=O)NC1=S
InChIInChI=1S/C15H13BrN2O3S/c1-3-6-18-14(20)11(13(19)17-15(18)22)8-9-7-10(16)4-5-12(9)21-2/h3-5,7-8H,1,6H2,2H3,(H,17,19,22)/b11-8-
InChIKeyHSLUSLXCRWMSTQ-FLIBITNWSA-N
XLogP2.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
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

5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2917771
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020309
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91437864
5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879730
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
2-[5-bromo-4-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1325025
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241936

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1358679) is (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HSLUSLXCRWMSTQ-FLIBITNWSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-3-6-18-14(20)11(13(19)17-15(18)22)8-9-7-10(16)4-5-12(9)21-2/h3-5,7-8H,1,6H2,2H3,(H,17,19,22)/b11-8-.
What are the key properties of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 381.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1358679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).