(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17FN4O4S — CID 99889423

IUPAC(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H17FN4O4S/c21-14-4-1-2-5-15(14)25-18(27)13(17(26)22-20(25)30)12-23-7-9-24(10-8-23)19(28)16-6-3-11-29-16/h1-6,11-12H,7-10H2,(H,22,26,30)/b13-12-
InChIKeyJFYFHGIYFHXKJC-SEYXRHQNSA-N
MW428.45 g/mol
LogP1.51
Rot. Bonds3

About (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 99889423) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID99889423
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Name(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H17FN4O4S/c21-14-4-1-2-5-15(14)25-18(27)13(17(26)22-20(25)30)12-23-7-9-24(10-8-23)19(28)16-6-3-11-29-16/h1-6,11-12H,7-10H2,(H,22,26,30)/b13-12-
InChIKeyJFYFHGIYFHXKJC-SEYXRHQNSA-N
XLogP1.51
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.51
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': '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)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253712
1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3497077
(5E)-1-(4-chlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 982199
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1142334
(5Z)-1-(2-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1387099
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 5009961
(5Z)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254321
5-[3-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 3508017
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
N-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108946239

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 99889423) is (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JFYFHGIYFHXKJC-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-14-4-1-2-5-15(14)25-18(27)13(17(26)22-20(25)30)12-23-7-9-24(10-8-23)19(28)16-6-3-11-29-16/h1-6,11-12H,7-10H2,(H,22,26,30)/b13-12-.
What are the key properties of (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 428.45 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99889423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).