(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H22Cl2N2O4S — CID 126393876

About (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126393876) has the molecular formula C27H22Cl2N2O4S and a molecular weight of 541.46 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126393876
• Molecular Formula: C27H22Cl2N2O4S
• Molecular Weight: 541.46 g/mol
• Exact Mass: 540.07
• IUPAC Name: (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4Cl)c(OC)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C27H22Cl2N2O4S/c1-3-16-8-10-19(11-9-16)31-26(33)20(25(32)30-27(31)36)12-17-13-22(29)24(23(14-17)34-2)35-15-18-6-4-5-7-21(18)28/h4-14H,3,15H2,1-2H3,(H,30,32,36)/b20-12+
• InChIKey: XYSKDYBJERODFU-UDWIEESQSA-N
• XLogP: 5.97
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	5.97
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 (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126393876) is (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4Cl)c(OC)c3)C(=O)NC2=S)cc1.

What is the InChIKey of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is XYSKDYBJERODFU-UDWIEESQSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S/c1-3-16-8-10-19(11-9-16)31-26(33)20(25(32)30-27(31)36)12-17-13-22(29)24(23(14-17)34-2)35-15-18-6-4-5-7-21(18)28/h4-14H,3,15H2,1-2H3,(H,30,32,36)/b20-12+.

What are the key properties of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 541.46 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126393876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).