5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H14Cl2N2O4S3 — CID 54753874

IUPAC5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C(SCC(=O)c1ccc(Cl)cc1)SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N2O4S3/c22-13-5-1-11(2-6-13)15(26)9-31-20(17-18(28)24-21(30)25-19(17)29)32-10-16(27)12-3-7-14(23)8-4-12/h1-8H,9-10H2,(H2,24,25,28,29,30)
InChIKeyUMZKOURVUOADBA-UHFFFAOYSA-N
MW525.46 g/mol
LogP4.27
Rot. Bonds8

About 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 54753874) has the molecular formula C21H14Cl2N2O4S3 and a molecular weight of 525.46 g/mol. Its IUPAC name is 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID54753874
Molecular FormulaC21H14Cl2N2O4S3
Molecular Weight525.46 g/mol
Exact Mass523.95
IUPAC Name5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C(SCC(=O)c1ccc(Cl)cc1)SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N2O4S3/c22-13-5-1-11(2-6-13)15(26)9-31-20(17-18(28)24-21(30)25-19(17)29)32-10-16(27)12-3-7-14(23)8-4-12/h1-8H,9-10H2,(H2,24,25,28,29,30)
InChIKeyUMZKOURVUOADBA-UHFFFAOYSA-N
XLogP4.27
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
CID 177464224
1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone
CID 165439461
S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate
CID 2726464
5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3834503
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one
CID 82358012
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 1108281
1-(4-chlorophenyl)-3-nitrosopropan-1-one
CID 57229803
N-(3-amino-2-methylpropyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide
CID 119998327

Frequently Asked Questions

What is the IUPAC name of 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 54753874) is 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=C(SCC(=O)c1ccc(Cl)cc1)SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UMZKOURVUOADBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S3/c22-13-5-1-11(2-6-13)15(26)9-31-20(17-18(28)24-21(30)25-19(17)29)32-10-16(27)12-3-7-14(23)8-4-12/h1-8H,9-10H2,(H2,24,25,28,29,30).
What are the key properties of 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 525.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 54753874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).