(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H9BrFNO2S2 — CID 126346377

IUPAC(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1c1cccc(F)c1
InChIInChI=1S/C16H9BrFNO2S2/c17-12-6-9(4-5-13(12)20)7-14-15(21)19(16(22)23-14)11-3-1-2-10(18)8-11/h1-8,20H/b14-7-
InChIKeySTYXLEPAQGVGIL-AUWJEWJLSA-N
MW410.29 g/mol
LogP4.70
Rot. Bonds2

About (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346377) has the molecular formula C16H9BrFNO2S2 and a molecular weight of 410.29 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126346377
Molecular FormulaC16H9BrFNO2S2
Molecular Weight410.29 g/mol
Exact Mass408.92
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1c1cccc(F)c1
InChIInChI=1S/C16H9BrFNO2S2/c17-12-6-9(4-5-13(12)20)7-14-15(21)19(16(22)23-14)11-3-1-2-10(18)8-11/h1-8,20H/b14-7-
InChIKeySTYXLEPAQGVGIL-AUWJEWJLSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 54.70
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

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
(5E)-3-(3-fluorophenyl)-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6289358
(5E)-3-(3-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257975
(5Z)-3-(3-fluorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1384719
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188532
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 19174052
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349529
5-[(3-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419748
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350250

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346377) is (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1c1cccc(F)c1.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is STYXLEPAQGVGIL-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H9BrFNO2S2/c17-12-6-9(4-5-13(12)20)7-14-15(21)19(16(22)23-14)11-3-1-2-10(18)8-11/h1-8,20H/b14-7-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 410.29 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).