5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H9Cl3N2O3S — CID 6842816

IUPAC5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H9Cl3N2O3S/c18-9-2-4-14(23)8(5-9)6-11-15(24)21-17(26)22(16(11)25)13-3-1-10(19)7-12(13)20/h1-7,23H,(H,21,24,26)
InChIKeyCALBVRUHQLUENT-UHFFFAOYSA-N
MW427.70 g/mol
LogP4.18
Rot. Bonds2

About 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6842816) has the molecular formula C17H9Cl3N2O3S and a molecular weight of 427.70 g/mol. Its IUPAC name is 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6842816
Molecular FormulaC17H9Cl3N2O3S
Molecular Weight427.70 g/mol
Exact Mass425.94
IUPAC Name5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H9Cl3N2O3S/c18-9-2-4-14(23)8(5-9)6-11-15(24)21-17(26)22(16(11)25)13-3-1-10(19)7-12(13)20/h1-7,23H,(H,21,24,26)
InChIKeyCALBVRUHQLUENT-UHFFFAOYSA-N
XLogP4.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5437807
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258136
1-(2,4-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861653
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6795070
(5Z)-1-(3-bromophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5345892
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510479
(5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356665
(5Z)-1-(2,4-dichlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2256986
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6842816) is 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1cc(Cl)ccc1O.
What is the InChIKey of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CALBVRUHQLUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O3S/c18-9-2-4-14(23)8(5-9)6-11-15(24)21-17(26)22(16(11)25)13-3-1-10(19)7-12(13)20/h1-7,23H,(H,21,24,26).
What are the key properties of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 427.70 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6842816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).