(5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H16BrN3O3S — CID 1337795

IUPAC(5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C22H16BrN3O3S/c1-29-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(30)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,30)/b19-13+
InChIKeyUSNHEGOFXRUJPK-CPNJWEJPSA-N
MW482.36 g/mol
LogP4.08
Rot. Bonds4

About (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1337795) has the molecular formula C22H16BrN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1337795
Molecular FormulaC22H16BrN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.01
IUPAC Name(5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C22H16BrN3O3S/c1-29-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(30)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,30)/b19-13+
InChIKeyUSNHEGOFXRUJPK-CPNJWEJPSA-N
XLogP4.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.08
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)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1337795) is (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is USNHEGOFXRUJPK-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H16BrN3O3S/c1-29-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(30)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,30)/b19-13+.
What are the key properties of (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 482.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1337795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).