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

C22H19ClN2O4S — CID 126229447

IUPAC(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H19ClN2O4S/c1-4-7-14-10-13(12-18(28-2)19(14)29-3)11-15-20(26)24-22(30)25(21(15)27)17-9-6-5-8-16(17)23/h4-6,8-12H,1,7H2,2-3H3,(H,24,26,30)/b15-11+
InChIKeyDXBHFFJPNGVCLN-RVDMUPIBSA-N
MW442.92 g/mol
LogP3.92
Rot. Bonds6

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

(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126229447) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126229447
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H19ClN2O4S/c1-4-7-14-10-13(12-18(28-2)19(14)29-3)11-15-20(26)24-22(30)25(21(15)27)17-9-6-5-8-16(17)23/h4-6,8-12H,1,7H2,2-3H3,(H,24,26,30)/b15-11+
InChIKeyDXBHFFJPNGVCLN-RVDMUPIBSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41375904
(5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126075861
(5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126077789
(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 1417935
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289760
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126228016
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3484582
2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 124533627

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126229447) is (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1OC.
What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DXBHFFJPNGVCLN-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-4-7-14-10-13(12-18(28-2)19(14)29-3)11-15-20(26)24-22(30)25(21(15)27)17-9-6-5-8-16(17)23/h4-6,8-12H,1,7H2,2-3H3,(H,24,26,30)/b15-11+.
What are the key properties of (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 442.92 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126229447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).