5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H17BrN2OS2 — CID 2874965

IUPAC5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C26H17BrN2OS2/c27-20-11-13-21(14-12-20)29-22(17-7-3-1-4-8-17)15-19(16-23-25(30)28-26(31)32-23)24(29)18-9-5-2-6-10-18/h1-16H,(H,28,30,31)
InChIKeyHEZULKXHAHZRSM-UHFFFAOYSA-N
MW517.47 g/mol
LogP7.06
Rot. Bonds4

About 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2874965) has the molecular formula C26H17BrN2OS2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2874965
Molecular FormulaC26H17BrN2OS2
Molecular Weight517.47 g/mol
Exact Mass516.00
IUPAC Name5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C26H17BrN2OS2/c27-20-11-13-21(14-12-20)29-22(17-7-3-1-4-8-17)15-19(16-23-25(30)28-26(31)32-23)24(29)18-9-5-2-6-10-18/h1-16H,(H,28,30,31)
InChIKeyHEZULKXHAHZRSM-UHFFFAOYSA-N
XLogP7.06
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2180029
(5Z)-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357210
3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 124539354
5-[(2-methyl-1,5-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2898053
(5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126252991
5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47298359
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3117832
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 96882231
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 6282501

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2874965) is 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1.
What is the InChIKey of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HEZULKXHAHZRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2OS2/c27-20-11-13-21(14-12-20)29-22(17-7-3-1-4-8-17)15-19(16-23-25(30)28-26(31)32-23)24(29)18-9-5-2-6-10-18/h1-16H,(H,28,30,31).
What are the key properties of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 517.47 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2874965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).