(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid

C15H14BrF3N2O4S2 — CID 162334217

IUPAC(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESCNCCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13BrN2O2S2.C2HF3O2/c1-15-4-5-18-10-3-2-9(14)6-8(10)7-11-12(17)16-13(19)20-11;3-2(4,5)1(6)7/h2-3,6-7,15H,4-5H2,1H3,(H,16,17,19);(H,6,7)/b11-7-;
InChIKeyCLICRBOOKQXXEU-AJULUCINSA-N
MW487.32 g/mol
LogP3.17
Rot. Bonds5

About (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid

(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 162334217) has the molecular formula C15H14BrF3N2O4S2 and a molecular weight of 487.32 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID162334217
Molecular FormulaC15H14BrF3N2O4S2
Molecular Weight487.32 g/mol
Exact Mass485.95
IUPAC Name(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESCNCCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13BrN2O2S2.C2HF3O2/c1-15-4-5-18-10-3-2-9(14)6-8(10)7-11-12(17)16-13(19)20-11;3-2(4,5)1(6)7/h2-3,6-7,15H,4-5H2,1H3,(H,16,17,19);(H,6,7)/b11-7-;
InChIKeyCLICRBOOKQXXEU-AJULUCINSA-N
XLogP3.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
CID 89343374
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24757030
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
5-[[5-bromo-2-(furan-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91333409
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271094
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid (CID 162334217) is (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid is CNCCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CLICRBOOKQXXEU-AJULUCINSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2.C2HF3O2/c1-15-4-5-18-10-3-2-9(14)6-8(10)7-11-12(17)16-13(19)20-11;3-2(4,5)1(6)7/h2-3,6-7,15H,4-5H2,1H3,(H,16,17,19);(H,6,7)/b11-7-;.
What are the key properties of (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 487.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162334217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).