5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H18BrNO3S2 — CID 2933686

IUPAC5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(Br)cc(C=C2SC(=S)N(CC(C)C)C2=O)c1O
InChIInChI=1S/C16H18BrNO3S2/c1-4-21-12-7-11(17)5-10(14(12)19)6-13-15(20)18(8-9(2)3)16(22)23-13/h5-7,9,19H,4,8H2,1-3H3
InChIKeyWLESDZPNXLAFBD-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.41
Rot. Bonds5

About 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2933686) has the molecular formula C16H18BrNO3S2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2933686
Molecular FormulaC16H18BrNO3S2
Molecular Weight416.36 g/mol
Exact Mass414.99
IUPAC Name5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(Br)cc(C=C2SC(=S)N(CC(C)C)C2=O)c1O
InChIInChI=1S/C16H18BrNO3S2/c1-4-21-12-7-11(17)5-10(14(12)19)6-13-15(20)18(8-9(2)3)16(22)23-13/h5-7,9,19H,4,8H2,1-3H3
InChIKeyWLESDZPNXLAFBD-UHFFFAOYSA-N
XLogP4.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235610
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71833667
ethyl (2R)-2-[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1229383
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369246
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014799
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126040432
2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2908814
4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18773738
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126346590
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2932137

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2933686) is 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(Br)cc(C=C2SC(=S)N(CC(C)C)C2=O)c1O.
What is the InChIKey of 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WLESDZPNXLAFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S2/c1-4-21-12-7-11(17)5-10(14(12)19)6-13-15(20)18(8-9(2)3)16(22)23-13/h5-7,9,19H,4,8H2,1-3H3.
What are the key properties of 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2933686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).