(5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16BrNO3S2 — CID 6305144

IUPAC(5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(OCCOc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
InChIInChI=1S/C19H16BrNO3S2/c1-12-3-2-4-15(9-12)23-7-8-24-16-6-5-14(20)10-13(16)11-17-18(22)21-19(25)26-17/h2-6,9-11H,7-8H2,1H3,(H,21,22,25)/b17-11-
InChIKeyUFMIAPDJGINSRK-BOPFTXTBSA-N
MW450.38 g/mol
LogP4.70
Rot. Bonds6

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

(5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6305144) has the molecular formula C19H16BrNO3S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6305144
Molecular FormulaC19H16BrNO3S2
Molecular Weight450.38 g/mol
Exact Mass448.98
IUPAC Name(5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(OCCOc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
InChIInChI=1S/C19H16BrNO3S2/c1-12-3-2-4-15(9-12)23-7-8-24-16-6-5-14(20)10-13(16)11-17-18(22)21-19(25)26-17/h2-6,9-11H,7-8H2,1H3,(H,21,22,25)/b17-11-
InChIKeyUFMIAPDJGINSRK-BOPFTXTBSA-N
XLogP4.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

PRL-3 inhibitor I
CID 11983303
5-[3-(Benzyloxy)-4-methoxybenzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1350270
5-(4-(Benzyloxy)-3-methoxybenzylidene)-2-thioxothiazolidin-4-one
CID 1268892
5-{[3-(Benzyloxy)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1358229
CID 71552278
CID 71552278
5-(2-(Benzyloxy)-5-bromobenzylidene)-2-thioxothiazolidin-4-one
CID 7027182
(Z)-5-{2-[3,5-bis(trifluoromethyl)benzyloxy]-5-bromobenzylidene}thiazolidine-2,4-dione
CID 45482833
(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118729656
5-(2-(2-Chlorobenzyloxy)-5-bromobenzylidene)-2-thioxothiazolidin-4-one
CID 2271133
(5Z)-5-[(5-methoxy-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24756940
(5Z)-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291027
(5Z)-5-{3-[2-(3-methylphenoxy)ethoxy]benzylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 2291265

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6305144) is (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(OCCOc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UFMIAPDJGINSRK-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16BrNO3S2/c1-12-3-2-4-15(9-12)23-7-8-24-16-6-5-14(20)10-13(16)11-17-18(22)21-19(25)26-17/h2-6,9-11H,7-8H2,1H3,(H,21,22,25)/b17-11-.
What are the key properties of (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6305144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).