(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H10Cl2N2O4S — CID 50874260

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H10Cl2N2O4S/c19-12-3-2-10(7-13(12)20)22-17(24)11(16(23)21-18(22)27)5-9-1-4-14-15(6-9)26-8-25-14/h1-7H,8H2,(H,21,23,27)/b11-5+
InChIKeyFNLSSUZGJKCDAC-VZUCSPMQSA-N
MW421.26 g/mol
LogP3.55
Rot. Bonds2

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50874260) has the molecular formula C18H10Cl2N2O4S and a molecular weight of 421.26 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50874260
Molecular FormulaC18H10Cl2N2O4S
Molecular Weight421.26 g/mol
Exact Mass419.97
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H10Cl2N2O4S/c19-12-3-2-10(7-13(12)20)22-17(24)11(16(23)21-18(22)27)5-9-1-4-14-15(6-9)26-8-25-14/h1-7H,8H2,(H,21,23,27)/b11-5+
InChIKeyFNLSSUZGJKCDAC-VZUCSPMQSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854846
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
(5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126109914
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50874260) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FNLSSUZGJKCDAC-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H10Cl2N2O4S/c19-12-3-2-10(7-13(12)20)22-17(24)11(16(23)21-18(22)27)5-9-1-4-14-15(6-9)26-8-25-14/h1-7H,8H2,(H,21,23,27)/b11-5+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.26 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50874260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).