(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H12Cl2N2O2S2 — CID 126024209

IUPAC(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C\c2ccc(Cl)s2)C(=O)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C17H12Cl2N2O2S2/c1-2-20-15(22)13(9-12-7-8-14(19)25-12)16(23)21(17(20)24)11-5-3-10(18)4-6-11/h3-9H,2H2,1H3/b13-9+
InChIKeyVKNRTJXWPAQGEB-UKTHLTGXSA-N
MW411.34 g/mol
LogP4.62
Rot. Bonds3

About (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126024209) has the molecular formula C17H12Cl2N2O2S2 and a molecular weight of 411.34 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126024209
Molecular FormulaC17H12Cl2N2O2S2
Molecular Weight411.34 g/mol
Exact Mass409.97
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C\c2ccc(Cl)s2)C(=O)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C17H12Cl2N2O2S2/c1-2-20-15(22)13(9-12-7-8-14(19)25-12)16(23)21(17(20)24)11-5-3-10(18)4-6-11/h3-9H,2H2,1H3/b13-9+
InChIKeyVKNRTJXWPAQGEB-UKTHLTGXSA-N
XLogP4.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1306776
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126019056
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126067738
2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 4988589
(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023033
(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2274722
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323619
(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020305
5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90666828
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267004
(5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214506
5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 129154809

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126024209) is (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C\c2ccc(Cl)s2)C(=O)N(c2ccc(Cl)cc2)C1=S.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VKNRTJXWPAQGEB-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2S2/c1-2-20-15(22)13(9-12-7-8-14(19)25-12)16(23)21(17(20)24)11-5-3-10(18)4-6-11/h3-9H,2H2,1H3/b13-9+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 411.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126024209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).