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

C13H10Cl2N2O3S — CID 5349984

IUPAC5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N(C)C1=S
InChIInChI=1S/C13H10Cl2N2O3S/c1-16-11(19)7(12(20)17(2)13(16)21)3-6-4-8(14)10(18)9(15)5-6/h3-5,18H,1-2H3
InChIKeyXTSMJCPYIKPSQX-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.30
Rot. Bonds1

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

5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5349984) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5349984
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N(C)C1=S
InChIInChI=1S/C13H10Cl2N2O3S/c1-16-11(19)7(12(20)17(2)13(16)21)3-6-4-8(14)10(18)9(15)5-6/h3-5,18H,1-2H3
InChIKeyXTSMJCPYIKPSQX-UHFFFAOYSA-N
XLogP2.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21215560
carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158566439
3-cyclohexyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5127514
5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 794556
1,3-dimethyl-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853603
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880513
(5Z)-1-(4-bromophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6034302
5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533169
5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3897593
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5349984) is 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N(C)C1=S.
What is the InChIKey of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XTSMJCPYIKPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-16-11(19)7(12(20)17(2)13(16)21)3-6-4-8(14)10(18)9(15)5-6/h3-5,18H,1-2H3.
What are the key properties of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 345.21 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5349984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).