(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

C20H21BrN2O3S — CID 26987368

IUPAC(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1O
InChIInChI=1S/C20H21BrN2O3S/c1-3-12-5-7-14(8-6-12)22-20-23-19(25)18(27-20)10-13-9-17(26-4-2)16(24)11-15(13)21/h5-11,20,22,24H,3-4H2,1-2H3,(H,23,25)/b18-10-/t20-/m1/s1
InChIKeyNHMLLJKYAYDXTO-JZVSFUAJSA-N
MW449.37 g/mol
LogP4.72
Rot. Bonds6

About (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (PubChem CID 26987368) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
PubChem CID26987368
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1O
InChIInChI=1S/C20H21BrN2O3S/c1-3-12-5-7-14(8-6-12)22-20-23-19(25)18(27-20)10-13-9-17(26-4-2)16(24)11-15(13)21/h5-11,20,22,24H,3-4H2,1-2H3,(H,23,25)/b18-10-/t20-/m1/s1
InChIKeyNHMLLJKYAYDXTO-JZVSFUAJSA-N
XLogP4.72
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 4084085
(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 26987407
(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 26987444
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126189509
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232264
2-[4-[(Z)-[2-(4-ethylanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6166551
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 6115654
methyl 5-[[5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5184889
(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one
CID 140897198
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171192
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197471

Frequently Asked Questions

What is the IUPAC name of (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The IUPAC name of (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (CID 26987368) is (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1O.
What is the InChIKey of (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The InChIKey is NHMLLJKYAYDXTO-JZVSFUAJSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-3-12-5-7-14(8-6-12)22-20-23-19(25)18(27-20)10-13-9-17(26-4-2)16(24)11-15(13)21/h5-11,20,22,24H,3-4H2,1-2H3,(H,23,25)/b18-10-/t20-/m1/s1.
What are the key properties of (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one has a molecular weight of 449.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 26987368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).