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

C19H14BrNO2S2 — CID 3747954

IUPAC3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2SC(=S)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C19H14BrNO2S2/c1-2-10-23-16-8-6-13(7-9-16)11-17-18(22)21(19(24)25-17)15-5-3-4-14(20)12-15/h2-9,11-12H,1,10H2
InChIKeyJDKYJLKYIKZOPF-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.42
Rot. Bonds5

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

3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3747954) has the molecular formula C19H14BrNO2S2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3747954
Molecular FormulaC19H14BrNO2S2
Molecular Weight432.36 g/mol
Exact Mass430.96
IUPAC Name3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2SC(=S)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C19H14BrNO2S2/c1-2-10-23-16-8-6-13(7-9-16)11-17-18(22)21(19(24)25-17)15-5-3-4-14(20)12-15/h2-9,11-12H,1,10H2
InChIKeyJDKYJLKYIKZOPF-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
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

(5Z)-3-(3-bromophenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126213845
(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1376955
(5E)-3-(3-bromophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210921
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348458
3-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2903004
N-[4-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839057
(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203728
N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126199256
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126347919
(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212704
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411249

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3747954) is 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2SC(=S)N(c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JDKYJLKYIKZOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO2S2/c1-2-10-23-16-8-6-13(7-9-16)11-17-18(22)21(19(24)25-17)15-5-3-4-14(20)12-15/h2-9,11-12H,1,10H2.
What are the key properties of 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.36 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3747954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).