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

C19H16N2O5S — CID 2180201

IUPAC(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)C(=O)NC2=S)c1
InChIInChI=1S/C19H16N2O5S/c1-25-13-5-3-4-12(10-13)21-18(24)14(17(23)20-19(21)27)8-11-6-7-16(26-2)15(22)9-11/h3-10,22H,1-2H3,(H,20,23,27)/b14-8-
InChIKeyVGABICFKNTVWTA-ZSOIEALJSA-N
MW384.41 g/mol
LogP2.24
Rot. Bonds4

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

(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2180201) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2180201
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)C(=O)NC2=S)c1
InChIInChI=1S/C19H16N2O5S/c1-25-13-5-3-4-12(10-13)21-18(24)14(17(23)20-19(21)27)8-11-6-7-16(26-2)15(22)9-11/h3-10,22H,1-2H3,(H,20,23,27)/b14-8-
InChIKeyVGABICFKNTVWTA-ZSOIEALJSA-N
XLogP2.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344229
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
5-[(3,4-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1356548
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
1-(3-methoxyphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 680863
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6216386
(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331558
3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3579926

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2180201) is (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)C(=O)NC2=S)c1.
What is the InChIKey of (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VGABICFKNTVWTA-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-25-13-5-3-4-12(10-13)21-18(24)14(17(23)20-19(21)27)8-11-6-7-16(26-2)15(22)9-11/h3-10,22H,1-2H3,(H,20,23,27)/b14-8-.
What are the key properties of (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 384.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2180201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).