(5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

C26H27Cl2N3O2S — CID 50862295

About (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

(5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 50862295) has the molecular formula C26H27Cl2N3O2S and a molecular weight of 516.49 g/mol. Its IUPAC name is (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 50862295
• Molecular Formula: C26H27Cl2N3O2S
• Molecular Weight: 516.49 g/mol
• Exact Mass: 515.12
• IUPAC Name: (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: CCCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H27Cl2N3O2S/c1-5-11-30-20-10-9-16(12-17(20)15(2)14-26(30,3)4)13-18-23(32)29-25(34)31(24(18)33)21-8-6-7-19(27)22(21)28/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,29,32,34)/b18-13-
• InChIKey: LTVAAZQXRUNVRT-AQTBWJFISA-N
• XLogP: 6.33
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	6.33
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-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 50862295) is (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is CCCN1c2ccc(/C=C3/C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?

The InChIKey is LTVAAZQXRUNVRT-AQTBWJFISA-N. The full InChI is InChI=1S/C26H27Cl2N3O2S/c1-5-11-30-20-10-9-16(12-17(20)15(2)14-26(30,3)4)13-18-23(32)29-25(34)31(24(18)33)21-8-6-7-19(27)22(21)28/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,29,32,34)/b18-13-.

What are the key properties of (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?

(5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 516.49 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2,3-dichlorophenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50862295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).