(5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H25BrClN3O2S — CID 50869121

About (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50869121) has the molecular formula C26H25BrClN3O2S and a molecular weight of 558.93 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50869121
• Molecular Formula: C26H25BrClN3O2S
• Molecular Weight: 558.93 g/mol
• Exact Mass: 557.05
• IUPAC Name: (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCN1c2cc(Cl)c(/C=C3/C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H25BrClN3O2S/c1-5-9-30-22-13-21(28)16(10-19(22)15(2)14-26(30,3)4)11-20-23(32)29-25(34)31(24(20)33)18-8-6-7-17(27)12-18/h6-8,10-14H,5,9H2,1-4H3,(H,29,32,34)/b20-11-
• InChIKey: MTSGNSCCDFDTAX-JAIQZWGSSA-N
• XLogP: 6.35
• 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	558.93
LogP ≤ 5	6.35
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-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50869121) is (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1c2cc(Cl)c(/C=C3/C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is MTSGNSCCDFDTAX-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H25BrClN3O2S/c1-5-9-30-22-13-21(28)16(10-19(22)15(2)14-26(30,3)4)11-20-23(32)29-25(34)31(24(20)33)18-8-6-7-17(27)12-18/h6-8,10-14H,5,9H2,1-4H3,(H,29,32,34)/b20-11-.

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

(5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 558.93 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50869121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).