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

C14H11BrN2O3S — CID 6041621

IUPAC(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)C(=O)NC1=S
InChIInChI=1S/C14H11BrN2O3S/c1-2-5-17-13(20)9(12(19)16-14(17)21)6-8-3-4-11(18)10(15)7-8/h2-4,6-7,18H,1,5H2,(H,16,19,21)/b9-6-
InChIKeyKBNOBRVRIIZJJF-TWGQIWQCSA-N
MW367.22 g/mol
LogP1.97
Rot. Bonds3

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

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6041621) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6041621
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)C(=O)NC1=S
InChIInChI=1S/C14H11BrN2O3S/c1-2-5-17-13(20)9(12(19)16-14(17)21)6-8-3-4-11(18)10(15)7-8/h2-4,6-7,18H,1,5H2,(H,16,19,21)/b9-6-
InChIKeyKBNOBRVRIIZJJF-TWGQIWQCSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2292797
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
(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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90983302
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680442
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
5-[[3-chloro-4-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91318273
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6041621) is (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KBNOBRVRIIZJJF-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c1-2-5-17-13(20)9(12(19)16-14(17)21)6-8-3-4-11(18)10(15)7-8/h2-4,6-7,18H,1,5H2,(H,16,19,21)/b9-6-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 367.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6041621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).