(5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H18BrClN2O3S2 — CID 21214506

About (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21214506) has the molecular formula C24H18BrClN2O3S2 and a molecular weight of 561.91 g/mol. Its IUPAC name is (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 21214506
• Molecular Formula: C24H18BrClN2O3S2
• Molecular Weight: 561.91 g/mol
• Exact Mass: 559.96
• IUPAC Name: (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCN1C(=O)/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N(c2ccccc2)C1=S
• InChI: InChI=1S/C24H18BrClN2O3S2/c1-2-12-27-21(29)19(22(30)28(24(27)32)16-6-4-3-5-7-16)13-17-14-20(25)23(31-17)33-18-10-8-15(26)9-11-18/h3-11,13-14H,2,12H2,1H3/b19-13-
• InChIKey: DHPOTQMGWZXOPJ-UYRXBGFRSA-N
• XLogP: 6.80
• TPSA: 53.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21214506) is (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N(c2ccccc2)C1=S.

What is the InChIKey of (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DHPOTQMGWZXOPJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H18BrClN2O3S2/c1-2-12-27-21(29)19(22(30)28(24(27)32)16-6-4-3-5-7-16)13-17-14-20(25)23(31-17)33-18-10-8-15(26)9-11-18/h3-11,13-14H,2,12H2,1H3/b19-13-.

What are the key properties of (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 561.91 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21214506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).