(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H27ClN2O3S — CID 126017347

About (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126017347) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126017347
• Molecular Formula: C29H27ClN2O3S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.14
• IUPAC Name: (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC[C@@H](C)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Cl
• InChI: InChI=1S/C29H27ClN2O3S/c1-5-20(4)35-26-14-12-21(17-25(26)30)16-24-27(33)31(22-9-7-6-8-10-22)29(36)32(28(24)34)23-13-11-18(2)19(3)15-23/h6-17,20H,5H2,1-4H3/b24-16-/t20-/m1/s1
• InChIKey: KZOVCYNTGOEFED-VMTJQQBPSA-N
• XLogP: 6.88
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126017347) is (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is KZOVCYNTGOEFED-VMTJQQBPSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-5-20(4)35-26-14-12-21(17-25(26)30)16-24-27(33)31(22-9-7-6-8-10-22)29(36)32(28(24)34)23-13-11-18(2)19(3)15-23/h6-17,20H,5H2,1-4H3/b24-16-/t20-/m1/s1.

What are the key properties of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 519.07 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126017347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).