5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H21ClN2O5S — CID 2278269

IUPAC5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C
InChIInChI=1S/C22H21ClN2O5S/c1-12-5-4-6-13(2)18(12)29-7-8-30-19-16(23)10-14(11-17(19)28-3)9-15-20(26)24-22(31)25-21(15)27/h4-6,9-11H,7-8H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyZENFNLVULORGCQ-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.34
Rot. Bonds7

About 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2278269) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2278269
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C
InChIInChI=1S/C22H21ClN2O5S/c1-12-5-4-6-13(2)18(12)29-7-8-30-19-16(23)10-14(11-17(19)28-3)9-15-20(26)24-22(31)25-21(15)27/h4-6,9-11H,7-8H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyZENFNLVULORGCQ-UHFFFAOYSA-N
XLogP3.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.34
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': 'Aliphatic_long_chain', '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 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione 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

5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2266417
5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1001783
2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263760
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124529919
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739
(5E)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98095840
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126272317
(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98208449
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1491971
5-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3566302
[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate
CID 19574996

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2278269) is 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C.
What is the InChIKey of 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZENFNLVULORGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-12-5-4-6-13(2)18(12)29-7-8-30-19-16(23)10-14(11-17(19)28-3)9-15-20(26)24-22(31)25-21(15)27/h4-6,9-11H,7-8H2,1-3H3,(H2,24,25,26,27,31).
What are the key properties of 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 460.94 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2278269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).