5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H10BrClN2O4S — CID 91156906

IUPAC5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2coc3c(Br)cc(Cl)cc3c2=O)C(=O)NC1=S
InChIInChI=1S/C17H10BrClN2O4S/c1-2-3-21-16(24)11(15(23)20-17(21)26)4-8-7-25-14-10(13(8)22)5-9(19)6-12(14)18/h2,4-7H,1,3H2,(H,20,23,26)
InChIKeyJZBPBGYDAAONNI-UHFFFAOYSA-N
MW453.70 g/mol
LogP3.02
Rot. Bonds3

About 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91156906) has the molecular formula C17H10BrClN2O4S and a molecular weight of 453.70 g/mol. Its IUPAC name is 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91156906
Molecular FormulaC17H10BrClN2O4S
Molecular Weight453.70 g/mol
Exact Mass451.92
IUPAC Name5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2coc3c(Br)cc(Cl)cc3c2=O)C(=O)NC1=S
InChIInChI=1S/C17H10BrClN2O4S/c1-2-3-21-16(24)11(15(23)20-17(21)26)4-8-7-25-14-10(13(8)22)5-9(19)6-12(14)18/h2,4-7H,1,3H2,(H,20,23,26)
InChIKeyJZBPBGYDAAONNI-UHFFFAOYSA-N
XLogP3.02
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 53.02
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-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91563753
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680442
5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020309
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359989
5-[[2-(4-chlorophenyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90961079
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91041309
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680507
5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91461313
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613

Frequently Asked Questions

What is the IUPAC name of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91156906) is 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2coc3c(Br)cc(Cl)cc3c2=O)C(=O)NC1=S.
What is the InChIKey of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JZBPBGYDAAONNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN2O4S/c1-2-3-21-16(24)11(15(23)20-17(21)26)4-8-7-25-14-10(13(8)22)5-9(19)6-12(14)18/h2,4-7H,1,3H2,(H,20,23,26).
What are the key properties of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 453.70 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91156906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).