(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H11FN2O3S — CID 2300529

IUPAC(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1
InChIInChI=1S/C16H11FN2O3S/c1-9-5-6-12(22-9)8-13-14(20)18-16(23)19(15(13)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,23)/b13-8+
InChIKeyISTGQNRMZMFSHG-MDWZMJQESA-N
MW330.34 g/mol
LogP2.56
Rot. Bonds2

About (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2300529) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2300529
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1
InChIInChI=1S/C16H11FN2O3S/c1-9-5-6-12(22-9)8-13-14(20)18-16(23)19(15(13)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,23)/b13-8+
InChIKeyISTGQNRMZMFSHG-MDWZMJQESA-N
XLogP2.56
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.56
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': '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-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1911770
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
5-(2-furylmethylene)-1,3-diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2288313
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1903398
1-(3-ethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2258593
5-Furan-2-ylmethylene-1-(4-methoxy-phenyl)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 5757581
N-[3-(2-furyl)acryloyl]-N'-[2-(4-isobutyryl-1-piperazinyl)phenyl]thiourea
CID 6180473
(5E)-5-{[5-(diethylamino)furan-2-yl]methylidene}-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900249
(5E)-5-(3-furylmethylene)-1-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 2201802
(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5421118
1-(4-Ethoxy-phenyl)-5-furan-2-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 2059125
1-(3,5-dimethylphenyl)-5-[3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2267112

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2300529) is (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1.
What is the InChIKey of (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ISTGQNRMZMFSHG-MDWZMJQESA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-9-5-6-12(22-9)8-13-14(20)18-16(23)19(15(13)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,23)/b13-8+.
What are the key properties of (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 330.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2300529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).