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

C17H11BrFNO2S2 — CID 2582362

IUPAC(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2F)C1=O
InChIInChI=1S/C17H11BrFNO2S2/c1-22-14-7-6-11(18)8-10(14)9-15-16(21)20(17(23)24-15)13-5-3-2-4-12(13)19/h2-9H,1H3/b15-9+
InChIKeyHREAKOCFWYQGFI-OQLLNIDSSA-N
MW424.32 g/mol
LogP5.00
Rot. Bonds3

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

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2582362) has the molecular formula C17H11BrFNO2S2 and a molecular weight of 424.32 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2582362
Molecular FormulaC17H11BrFNO2S2
Molecular Weight424.32 g/mol
Exact Mass422.94
IUPAC Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2F)C1=O
InChIInChI=1S/C17H11BrFNO2S2/c1-22-14-7-6-11(18)8-10(14)9-15-16(21)20(17(23)24-15)13-5-3-2-4-12(13)19/h2-9H,1H3/b15-9+
InChIKeyHREAKOCFWYQGFI-OQLLNIDSSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
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-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297986
2-[4-bromo-2-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126334399
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394381
(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6025475
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4163952
(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339428
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252191
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587
5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922411
5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914464
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3825234
(5Z)-3-(3-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394395

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2582362) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2F)C1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HREAKOCFWYQGFI-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11BrFNO2S2/c1-22-14-7-6-11(18)8-10(14)9-15-16(21)20(17(23)24-15)13-5-3-2-4-12(13)19/h2-9H,1H3/b15-9+.
What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.32 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2582362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).