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

C19H15ClN2O3S — CID 2261589

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=O)NC2=S)c1
InChIInChI=1S/C19H15ClN2O3S/c1-2-25-15-5-3-4-14(11-15)22-18(24)16(17(23)21-19(22)26)10-12-6-8-13(20)9-7-12/h3-11H,2H2,1H3,(H,21,23,26)/b16-10-
InChIKeyXJHVOIDSGJJYIY-YBEGLDIGSA-N
MW386.86 g/mol
LogP3.57
Rot. Bonds4

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

(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2261589) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2261589
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=O)NC2=S)c1
InChIInChI=1S/C19H15ClN2O3S/c1-2-25-15-5-3-4-14(11-15)22-18(24)16(17(23)21-19(22)26)10-12-6-8-13(20)9-7-12/h3-11H,2H2,1H3,(H,21,23,26)/b16-10-
InChIKeyXJHVOIDSGJJYIY-YBEGLDIGSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.57
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)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90687658
5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2889818
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
1-(4-chlorophenyl)-5-[(3-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90696252
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937
1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91518667
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854600
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 91568056

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2261589) is (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=O)NC2=S)c1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XJHVOIDSGJJYIY-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-2-25-15-5-3-4-14(11-15)22-18(24)16(17(23)21-19(22)26)10-12-6-8-13(20)9-7-12/h3-11H,2H2,1H3,(H,21,23,26)/b16-10-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 386.86 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2261589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).