(5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

C24H24ClN3O2S — CID 50858184

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

(5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 50858184) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 50858184
• Molecular Formula: C24H24ClN3O2S
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.13
• IUPAC Name: (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: CC1CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)cc21
• InChI: InChI=1S/C24H24ClN3O2S/c1-14-13-24(2,3)27(4)20-10-5-15(11-18(14)20)12-19-21(29)26-23(31)28(22(19)30)17-8-6-16(25)7-9-17/h5-12,14H,13H2,1-4H3,(H,26,29,31)/b19-12-
• InChIKey: GSYKSWHYRSFLAG-UNOMPAQXSA-N
• XLogP: 4.89
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.00
LogP ≤ 5	4.89
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-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 50858184) is (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is CC1CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)cc21.

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

The InChIKey is GSYKSWHYRSFLAG-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-14-13-24(2,3)27(4)20-10-5-15(11-18(14)20)12-19-21(29)26-23(31)28(22(19)30)17-8-6-16(25)7-9-17/h5-12,14H,13H2,1-4H3,(H,26,29,31)/b19-12-.

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

(5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 454.00 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50858184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).