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

C16H8BrClFNO2S2 — CID 126188532

IUPAC(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(Br)c2)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8BrClFNO2S2/c17-10-5-8(1-4-13(10)21)6-14-15(22)20(16(23)24-14)9-2-3-12(19)11(18)7-9/h1-7,21H/b14-6+
InChIKeyJRAHRQXWGJQGTK-MKMNVTDBSA-N
MW444.73 g/mol
LogP5.35
Rot. Bonds2

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

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126188532) has the molecular formula C16H8BrClFNO2S2 and a molecular weight of 444.73 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126188532
Molecular FormulaC16H8BrClFNO2S2
Molecular Weight444.73 g/mol
Exact Mass442.89
IUPAC Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(Br)c2)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8BrClFNO2S2/c17-10-5-8(1-4-13(10)21)6-14-15(22)20(16(23)24-14)9-2-3-12(19)11(18)7-9/h1-7,21H/b14-6+
InChIKeyJRAHRQXWGJQGTK-MKMNVTDBSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 55.35
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-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346377
3-(3-chloro-4-fluorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4908704
4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475
3-(4-chlorophenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342796
4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 19174052
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347914
(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739926
(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212704
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126188532) is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(O)c(Br)c2)SC(=S)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JRAHRQXWGJQGTK-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H8BrClFNO2S2/c17-10-5-8(1-4-13(10)21)6-14-15(22)20(16(23)24-14)9-2-3-12(19)11(18)7-9/h1-7,21H/b14-6+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.73 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126188532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).