(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H9Br2NO2S2 — CID 2255487

IUPAC(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1c(Br)cc(Br)cc1/C=C1/SC(=S)NC1=O
InChIInChI=1S/C13H9Br2NO2S2/c1-2-3-18-11-7(4-8(14)6-9(11)15)5-10-12(17)16-13(19)20-10/h2,4-6H,1,3H2,(H,16,17,19)/b10-5+
InChIKeyQSGNSARKTWCSIJ-BJMVGYQFSA-N
MW435.16 g/mol
LogP4.27
Rot. Bonds4

About (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2255487) has the molecular formula C13H9Br2NO2S2 and a molecular weight of 435.16 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2255487
Molecular FormulaC13H9Br2NO2S2
Molecular Weight435.16 g/mol
Exact Mass432.84
IUPAC Name(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1c(Br)cc(Br)cc1/C=C1/SC(=S)NC1=O
InChIInChI=1S/C13H9Br2NO2S2/c1-2-3-18-11-7(4-8(14)6-9(11)15)5-10-12(17)16-13(19)20-10/h2,4-6H,1,3H2,(H,16,17,19)/b10-5+
InChIKeyQSGNSARKTWCSIJ-BJMVGYQFSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895791
N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6179543
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3125425
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
5-[[5-bromo-2-(furan-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91333409
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272
(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24757030
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2255487) is (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1c(Br)cc(Br)cc1/C=C1/SC(=S)NC1=O.
What is the InChIKey of (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QSGNSARKTWCSIJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H9Br2NO2S2/c1-2-3-18-11-7(4-8(14)6-9(11)15)5-10-12(17)16-13(19)20-10/h2,4-6H,1,3H2,(H,16,17,19)/b10-5+.
What are the key properties of (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.16 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2255487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).