(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H12BrNO3S2 — CID 1369246

IUPAC(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)SC1=S
InChIInChI=1S/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)6-8-5-9(15)7-10(19-2)12(8)17/h3,5-7,17H,1,4H2,2H3/b11-6+
InChIKeyRUDHUXWKFZCOJB-IZZDOVSWSA-N
MW386.29 g/mol
LogP3.55
Rot. Bonds4

About (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1369246) has the molecular formula C14H12BrNO3S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1369246
Molecular FormulaC14H12BrNO3S2
Molecular Weight386.29 g/mol
Exact Mass384.94
IUPAC Name(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)SC1=S
InChIInChI=1S/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)6-8-5-9(15)7-10(19-2)12(8)17/h3,5-7,17H,1,4H2,2H3/b11-6+
InChIKeyRUDHUXWKFZCOJB-IZZDOVSWSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235610
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2933686
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
ethyl 2-[(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2264454
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1369246) is (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)SC1=S.
What is the InChIKey of (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RUDHUXWKFZCOJB-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)6-8-5-9(15)7-10(19-2)12(8)17/h3,5-7,17H,1,4H2,2H3/b11-6+.
What are the key properties of (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1369246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).