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

C17H10Cl2N2O3S — CID 5437807

IUPAC(5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C17H10Cl2N2O3S/c18-10-3-6-14(13(19)8-10)21-16(24)12(15(23)20-17(21)25)7-9-1-4-11(22)5-2-9/h1-8,22H,(H,20,23,25)/b12-7+
InChIKeyKQIQZWQPPDINEY-KPKJPENVSA-N
MW393.25 g/mol
LogP3.53
Rot. Bonds2

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

(5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5437807) has the molecular formula C17H10Cl2N2O3S and a molecular weight of 393.25 g/mol. Its IUPAC name is (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5437807
Molecular FormulaC17H10Cl2N2O3S
Molecular Weight393.25 g/mol
Exact Mass391.98
IUPAC Name(5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C17H10Cl2N2O3S/c18-10-3-6-14(13(19)8-10)21-16(24)12(15(23)20-17(21)25)7-9-1-4-11(22)5-2-9/h1-8,22H,(H,20,23,25)/b12-7+
InChIKeyKQIQZWQPPDINEY-KPKJPENVSA-N
XLogP3.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.53
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

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-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6842816
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5350057
1-(3-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752017
1-(2,3-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836932
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
(5Z)-1-(2,4-dichlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2256986
(5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356665
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
5-[(4-bromo-3-fluorophenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91300131
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5437807) is (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(O)cc1.
What is the InChIKey of (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KQIQZWQPPDINEY-KPKJPENVSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S/c18-10-3-6-14(13(19)8-10)21-16(24)12(15(23)20-17(21)25)7-9-1-4-11(22)5-2-9/h1-8,22H,(H,20,23,25)/b12-7+.
What are the key properties of (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 393.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5437807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).