(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H22BrClN2O4S — CID 126113737

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C23H22BrClN2O4S/c1-5-30-19-11-14(10-16(24)20(19)31-12(2)3)9-15-21(28)26-23(32)27(22(15)29)18-8-6-7-17(25)13(18)4/h6-12H,5H2,1-4H3,(H,26,28,32)/b15-9+
InChIKeyPLHUDZFCLXJSDN-OQLLNIDSSA-N
MW537.86 g/mol
LogP5.43
Rot. Bonds6

About (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126113737) has the molecular formula C23H22BrClN2O4S and a molecular weight of 537.86 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126113737
Molecular FormulaC23H22BrClN2O4S
Molecular Weight537.86 g/mol
Exact Mass536.02
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C23H22BrClN2O4S/c1-5-30-19-11-14(10-16(24)20(19)31-12(2)3)9-15-21(28)26-23(32)27(22(15)29)18-8-6-7-17(25)13(18)4/h6-12H,5H2,1-4H3,(H,26,28,32)/b15-9+
InChIKeyPLHUDZFCLXJSDN-OQLLNIDSSA-N
XLogP5.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.86
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126113737) is (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OC(C)C.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PLHUDZFCLXJSDN-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H22BrClN2O4S/c1-5-30-19-11-14(10-16(24)20(19)31-12(2)3)9-15-21(28)26-23(32)27(22(15)29)18-8-6-7-17(25)13(18)4/h6-12H,5H2,1-4H3,(H,26,28,32)/b15-9+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 537.86 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126113737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).