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

C13H11BrFNOS2 — CID 50873161

IUPAC(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2cc(Br)ccc2F)SC1=S
InChIInChI=1S/C13H11BrFNOS2/c1-2-5-16-12(17)11(19-13(16)18)7-8-6-9(14)3-4-10(8)15/h3-4,6-7H,2,5H2,1H3/b11-7+
InChIKeyUPHVDWKVWMNZFW-YRNVUSSQSA-N
MW360.27 g/mol
LogP4.20
Rot. Bonds3

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

(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873161) has the molecular formula C13H11BrFNOS2 and a molecular weight of 360.27 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50873161
Molecular FormulaC13H11BrFNOS2
Molecular Weight360.27 g/mol
Exact Mass358.94
IUPAC Name(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2cc(Br)ccc2F)SC1=S
InChIInChI=1S/C13H11BrFNOS2/c1-2-5-16-12(17)11(19-13(16)18)7-8-6-9(14)3-4-10(8)15/h3-4,6-7H,2,5H2,1H3/b11-7+
InChIKeyUPHVDWKVWMNZFW-YRNVUSSQSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43328126
(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 55464768
(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871451
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287812
5-[(5-bromo-2-fluorophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914464
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
(5Z)-3-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145727
(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471050

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873161) is (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cc(Br)ccc2F)SC1=S.
What is the InChIKey of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UPHVDWKVWMNZFW-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H11BrFNOS2/c1-2-5-16-12(17)11(19-13(16)18)7-8-6-9(14)3-4-10(8)15/h3-4,6-7H,2,5H2,1H3/b11-7+.
What are the key properties of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.27 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).