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

C23H22FN3O4S — CID 126081076

IUPAC(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C23H22FN3O4S/c1-30-15-6-8-19(20(13-15)31-2)27-22(29)16(21(28)25-23(27)32)11-14-5-7-18(17(24)12-14)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,28,32)/b16-11+
InChIKeyUXIVFTJOAVMDCE-LFIBNONCSA-N
MW455.51 g/mol
LogP3.27
Rot. Bonds5

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

(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126081076) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126081076
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C23H22FN3O4S/c1-30-15-6-8-19(20(13-15)31-2)27-22(29)16(21(28)25-23(27)32)11-14-5-7-18(17(24)12-14)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,28,32)/b16-11+
InChIKeyUXIVFTJOAVMDCE-LFIBNONCSA-N
XLogP3.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107096
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082165
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100760
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126115430
1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277738
(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6505185
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305207
1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305206

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126081076) is (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c(OC)c1.
What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UXIVFTJOAVMDCE-LFIBNONCSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-30-15-6-8-19(20(13-15)31-2)27-22(29)16(21(28)25-23(27)32)11-14-5-7-18(17(24)12-14)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,28,32)/b16-11+.
What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 455.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126081076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).