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

C20H9BrCl2N2O4S — CID 91563753

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

5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91563753) has the molecular formula C20H9BrCl2N2O4S and a molecular weight of 524.18 g/mol. Its IUPAC name is 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91563753
• Molecular Formula: C20H9BrCl2N2O4S
• Molecular Weight: 524.18 g/mol
• Exact Mass: 521.88
• IUPAC Name: 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1coc2c(Br)cc(Cl)cc2c1=O
• InChI: InChI=1S/C20H9BrCl2N2O4S/c21-15-7-11(23)6-13-16(26)9(8-29-17(13)15)5-14-18(27)24-20(30)25(19(14)28)12-3-1-10(22)2-4-12/h1-8H,(H,24,27,30)
• InChIKey: HNOSAPMXMSCGDC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.18
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91563753) is 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-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-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1coc2c(Br)cc(Cl)cc2c1=O.

What is the InChIKey of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is HNOSAPMXMSCGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrCl2N2O4S/c21-15-7-11(23)6-13-16(26)9(8-29-17(13)15)5-14-18(27)24-20(30)25(19(14)28)12-3-1-10(22)2-4-12/h1-8H,(H,24,27,30).

What are the key properties of 5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 524.18 g/mol, XLogP of 4.69, 2 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-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91563753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).