(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H18BrClN2O3S — CID 126253833

About (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126253833) has the molecular formula C21H18BrClN2O3S and a molecular weight of 493.81 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126253833
• Molecular Formula: C21H18BrClN2O3S
• Molecular Weight: 493.81 g/mol
• Exact Mass: 491.99
• IUPAC Name: (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C21H18BrClN2O3S/c1-11(2)28-18-7-5-13(9-16(18)22)8-15-19(26)24-21(29)25(20(15)27)14-6-4-12(3)17(23)10-14/h4-11H,1-3H3,(H,24,26,29)/b15-8+
• InChIKey: FGHJICOSUPCCKF-OVCLIPMQSA-N
• XLogP: 5.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126253833) is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)C(=O)NC2=S)cc1Cl.

What is the InChIKey of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is FGHJICOSUPCCKF-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H18BrClN2O3S/c1-11(2)28-18-7-5-13(9-16(18)22)8-15-19(26)24-21(29)25(20(15)27)14-6-4-12(3)17(23)10-14/h4-11H,1-3H3,(H,24,26,29)/b15-8+.

What are the key properties of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 493.81 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126253833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).