(5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H16BrIN2O4S — CID 124533613

About (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124533613) has the molecular formula C21H16BrIN2O4S and a molecular weight of 599.24 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124533613
• Molecular Formula: C21H16BrIN2O4S
• Molecular Weight: 599.24 g/mol
• Exact Mass: 597.91
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC
• InChI: InChI=1S/C21H16BrIN2O4S/c1-3-8-29-18-16(23)10-12(11-17(18)28-2)9-15-19(26)24-21(30)25(20(15)27)14-6-4-13(22)5-7-14/h3-7,9-11H,1,8H2,2H3,(H,24,26,30)/b15-9-
• InChIKey: HKGPNSXDZYTCML-DHDCSXOGSA-N
• XLogP: 4.46
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	4.46
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': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124533613) is (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is HKGPNSXDZYTCML-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H16BrIN2O4S/c1-3-8-29-18-16(23)10-12(11-17(18)28-2)9-15-19(26)24-21(30)25(20(15)27)14-6-4-13(22)5-7-14/h3-7,9-11H,1,8H2,2H3,(H,24,26,30)/b15-9-.

What are the key properties of (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 599.24 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124533613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).