5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C16H18BrClN2O3S — CID 4687456

IUPAC5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/SC(=Cc2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC
InChIInChI=1S/C16H18BrClN2O3S/c1-4-19-16-20(5-2)15(22)11(24-16)8-9-7-10(23-6-3)14(21)13(18)12(9)17/h7-8,21H,4-6H2,1-3H3/b11-8?,19-16+
InChIKeyNCXDPZQEQOSEOE-QAJPEMNLSA-N
MW433.76 g/mol
LogP4.52
Rot. Bonds5

About 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 4687456) has the molecular formula C16H18BrClN2O3S and a molecular weight of 433.76 g/mol. Its IUPAC name is 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
PubChem CID4687456
Molecular FormulaC16H18BrClN2O3S
Molecular Weight433.76 g/mol
Exact Mass431.99
IUPAC Name5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/SC(=Cc2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC
InChIInChI=1S/C16H18BrClN2O3S/c1-4-19-16-20(5-2)15(22)11(24-16)8-9-7-10(23-6-3)14(21)13(18)12(9)17/h7-8,21H,4-6H2,1-3H3/b11-8?,19-16+
InChIKeyNCXDPZQEQOSEOE-QAJPEMNLSA-N
XLogP4.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.76
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 5455888
5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
CID 171151014
(5Z)-3-ethyl-2-ethylimino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838724
4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18773738
3-ethyl-2-ethylimino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1208545
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 6137186
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126021040
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 1231712
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126239261
3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4592640
4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21168520
N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126236459

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 4687456) is 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1/SC(=Cc2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC.
What is the InChIKey of 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The InChIKey is NCXDPZQEQOSEOE-QAJPEMNLSA-N. The full InChI is InChI=1S/C16H18BrClN2O3S/c1-4-19-16-20(5-2)15(22)11(24-16)8-9-7-10(23-6-3)14(21)13(18)12(9)17/h7-8,21H,4-6H2,1-3H3/b11-8?,19-16+.
What are the key properties of 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 433.76 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4687456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).