methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate

C19H13ClN2O4S — CID 1356621

IUPACmethyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H13ClN2O4S/c1-26-18(25)12-4-2-11(3-5-12)10-15-16(23)21-19(27)22(17(15)24)14-8-6-13(20)7-9-14/h2-10H,1H3,(H,21,23,27)/b15-10+
InChIKeyJKOQNVKQQYYFCB-XNTDXEJSSA-N
MW400.84 g/mol
LogP2.96
Rot. Bonds3

About methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate

methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate (PubChem CID 1356621) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
PubChem CID1356621
Molecular FormulaC19H13ClN2O4S
Molecular Weight400.84 g/mol
Exact Mass400.03
IUPAC Namemethyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H13ClN2O4S/c1-26-18(25)12-4-2-11(3-5-12)10-15-16(23)21-19(27)22(17(15)24)14-8-6-13(20)7-9-14/h2-10H,1H3,(H,21,23,27)/b15-10+
InChIKeyJKOQNVKQQYYFCB-XNTDXEJSSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 5009961
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate (CID 1356621) is methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
The InChIKey is JKOQNVKQQYYFCB-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c1-26-18(25)12-4-2-11(3-5-12)10-15-16(23)21-19(27)22(17(15)24)14-8-6-13(20)7-9-14/h2-10H,1H3,(H,21,23,27)/b15-10+.
What are the key properties of methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate has a molecular weight of 400.84 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate is sourced from PubChem (CID 1356621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).