(5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H29N3O2S — CID 50864600

About (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50864600) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50864600
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3/C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc21
• InChI: InChI=1S/C27H29N3O2S/c1-15-8-16(2)10-20(9-15)30-25(32)22(24(31)28-26(30)33)13-19-12-21-18(4)14-27(5,6)29(7)23(21)11-17(19)3/h8-14H,1-7H3,(H,28,31,33)/b22-13-
• InChIKey: MSXPGCLQNXDHGC-XKZIYDEJSA-N
• XLogP: 5.07
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	5.07
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': 'anil_di_alk_B(251)', '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)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50864600) is (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3/C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc21.

What is the InChIKey of (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is MSXPGCLQNXDHGC-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-15-8-16(2)10-20(9-15)30-25(32)22(24(31)28-26(30)33)13-19-12-21-18(4)14-27(5,6)29(7)23(21)11-17(19)3/h8-14H,1-7H3,(H,28,31,33)/b22-13-.

What are the key properties of (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 459.62 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50864600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).