(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H10BrNOS2 — CID 2246725

IUPAC(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChIInChI=1S/C13H10BrNOS2/c1-15-12(16)11(18-13(15)17)8-10(14)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7-,11-8+
InChIKeyNGCHHUAYIQHVER-BDLVGCLISA-N
MW340.27 g/mol
LogP3.80
Rot. Bonds2

About (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2246725) has the molecular formula C13H10BrNOS2 and a molecular weight of 340.27 g/mol. Its IUPAC name is (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2246725
Molecular FormulaC13H10BrNOS2
Molecular Weight340.27 g/mol
Exact Mass338.94
IUPAC Name(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChIInChI=1S/C13H10BrNOS2/c1-15-12(16)11(18-13(15)17)8-10(14)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7-,11-8+
InChIKeyNGCHHUAYIQHVER-BDLVGCLISA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.80
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

5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3097390
(5Z)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1232834
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
(5Z)-3-methyl-5-[2-(1-phenylethenoxy)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142897277
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515213
(5Z)-3-(4-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528444
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6556027

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2246725) is (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S.
What is the InChIKey of (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NGCHHUAYIQHVER-BDLVGCLISA-N. The full InChI is InChI=1S/C13H10BrNOS2/c1-15-12(16)11(18-13(15)17)8-10(14)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7-,11-8+.
What are the key properties of (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 340.27 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2246725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).