(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H20FN3O2S — CID 126107096

IUPAC(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c1
InChIInChI=1S/C22H20FN3O2S/c1-14-5-4-6-16(11-14)26-21(28)17(20(27)24-22(26)29)12-15-7-8-19(18(23)13-15)25-9-2-3-10-25/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,27,29)/b17-12+
InChIKeySAWVTSXYYPNDFK-SFQUDFHCSA-N
MW409.49 g/mol
LogP3.57
Rot. Bonds3

About (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126107096) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126107096
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c1
InChIInChI=1S/C22H20FN3O2S/c1-14-5-4-6-16(11-14)26-21(28)17(20(27)24-22(26)29)12-15-7-8-19(18(23)13-15)25-9-2-3-10-25/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,27,29)/b17-12+
InChIKeySAWVTSXYYPNDFK-SFQUDFHCSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.57
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-(3,5-dimethylphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188311
1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1304743
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126081076
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378127
(5Z)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50858200
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887337
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267
(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2274449
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112392

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126107096) is (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c1.
What is the InChIKey of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SAWVTSXYYPNDFK-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14-5-4-6-16(11-14)26-21(28)17(20(27)24-22(26)29)12-15-7-8-19(18(23)13-15)25-9-2-3-10-25/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,27,29)/b17-12+.
What are the key properties of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 409.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).