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

C25H24ClN3O2S — CID 99887449

IUPAC(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)cc21
InChIInChI=1S/C25H24ClN3O2S/c1-14-10-21-19(15(2)13-25(3,4)28(21)5)11-16(14)12-20-22(30)27-24(32)29(23(20)31)18-8-6-17(26)7-9-18/h6-13H,1-5H3,(H,27,30,32)/b20-12+
InChIKeyHSQIWNSEMZTYBX-UDWIEESQSA-N
MW466.01 g/mol
LogP5.11
Rot. Bonds2

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

(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 99887449) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID99887449
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)cc21
InChIInChI=1S/C25H24ClN3O2S/c1-14-10-21-19(15(2)13-25(3,4)28(21)5)11-16(14)12-20-22(30)27-24(32)29(23(20)31)18-8-6-17(26)7-9-18/h6-13H,1-5H3,(H,27,30,32)/b20-12+
InChIKeyHSQIWNSEMZTYBX-UDWIEESQSA-N
XLogP5.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5E)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887466
(5Z)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864529
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866708
(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
(5E)-1-(2-fluorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887456
(5Z)-1-(3-chlorophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865960
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865735
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865744
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887614
(5E)-1-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 99887449) is (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C3=O)cc21.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HSQIWNSEMZTYBX-UDWIEESQSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-14-10-21-19(15(2)13-25(3,4)28(21)5)11-16(14)12-20-22(30)27-24(32)29(23(20)31)18-8-6-17(26)7-9-18/h6-13H,1-5H3,(H,27,30,32)/b20-12+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 466.01 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99887449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).