1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H25ClN2O4S — CID 91248077

About 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91248077) has the molecular formula C28H25ClN2O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91248077
• Molecular Formula: C28H25ClN2O4S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H25ClN2O4S/c1-17(2)19-5-11-23(12-6-19)35-16-20-14-18(4-13-25(20)34-3)15-24-26(32)30-28(36)31(27(24)33)22-9-7-21(29)8-10-22/h4-15,17H,16H2,1-3H3,(H,30,32,36)
• InChIKey: WYRWHGKZZOEJDJ-UHFFFAOYSA-N
• XLogP: 5.88
• 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	521.04
LogP ≤ 5	5.88
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 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91248077) is 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1COc1ccc(C(C)C)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WYRWHGKZZOEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4S/c1-17(2)19-5-11-23(12-6-19)35-16-20-14-18(4-13-25(20)34-3)15-24-26(32)30-28(36)31(27(24)33)22-9-7-21(29)8-10-22/h4-15,17H,16H2,1-3H3,(H,30,32,36).

What are the key properties of 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 521.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91248077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).