(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H14N2O3S — CID 6314190

IUPAC(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14N2O3S/c1-23-15-10-6-5-7-12(15)11-14-16(21)19-18(24)20(17(14)22)13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21,24)/b14-11+
InChIKeyLZBZWDKZQGUPKB-SDNWHVSQSA-N
MW338.39 g/mol
LogP2.53
Rot. Bonds3

About (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6314190) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6314190
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14N2O3S/c1-23-15-10-6-5-7-12(15)11-14-16(21)19-18(24)20(17(14)22)13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21,24)/b14-11+
InChIKeyLZBZWDKZQGUPKB-SDNWHVSQSA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6314190) is (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LZBZWDKZQGUPKB-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-23-15-10-6-5-7-12(15)11-14-16(21)19-18(24)20(17(14)22)13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21,24)/b14-11+.
What are the key properties of (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).