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

C20H17ClN2O5S — CID 1417935

IUPAC(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(OC)c1OC
InChIInChI=1S/C20H17ClN2O5S/c1-26-15-9-8-11(16(27-2)17(15)28-3)10-12-18(24)22-20(29)23(19(12)25)14-7-5-4-6-13(14)21/h4-10H,1-3H3,(H,22,24,29)/b12-10+
InChIKeyYOIZTXKZYREOPY-ZRDIBKRKSA-N
MW432.89 g/mol
LogP3.20
Rot. Bonds5

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

(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 1417935) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID1417935
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(OC)c1OC
InChIInChI=1S/C20H17ClN2O5S/c1-26-15-9-8-11(16(27-2)17(15)28-3)10-12-18(24)22-20(29)23(19(12)25)14-7-5-4-6-13(14)21/h4-10H,1-3H3,(H,22,24,29)/b12-10+
InChIKeyYOIZTXKZYREOPY-ZRDIBKRKSA-N
XLogP3.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.20
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)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010
1-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2870648
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126228016
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126229447
(5Z)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2190811
(5E)-1-(2-ethoxyphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126251962
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2939299

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (CID 1417935) is (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(OC)c1OC.
What is the InChIKey of (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is YOIZTXKZYREOPY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-26-15-9-8-11(16(27-2)17(15)28-3)10-12-18(24)22-20(29)23(19(12)25)14-7-5-4-6-13(14)21/h4-10H,1-3H3,(H,22,24,29)/b12-10+.
What are the key properties of (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 432.89 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1417935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).