5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride

C14H15BrClIN2O2S — CID 171151014

IUPAC5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
SMILESCC/N=C1/SC(=Cc2cc(Br)cc(I)c2O)C(=O)N1CC.Cl
InChIInChI=1S/C14H14BrIN2O2S.ClH/c1-3-17-14-18(4-2)13(20)11(21-14)6-8-5-9(15)7-10(16)12(8)19;/h5-7,19H,3-4H2,1-2H3;1H/b11-6?,17-14+;
InChIKeyHADYNBHGYHVWRW-WNSFNTEFSA-N
MW517.61 g/mol
LogP4.49
Rot. Bonds3

About 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride

5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 171151014) has the molecular formula C14H15BrClIN2O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
PubChem CID171151014
Molecular FormulaC14H15BrClIN2O2S
Molecular Weight517.61 g/mol
Exact Mass515.88
IUPAC Name5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
SMILESCC/N=C1/SC(=Cc2cc(Br)cc(I)c2O)C(=O)N1CC.Cl
InChIInChI=1S/C14H14BrIN2O2S.ClH/c1-3-17-14-18(4-2)13(20)11(21-14)6-8-5-9(15)7-10(16)12(8)19;/h5-7,19H,3-4H2,1-2H3;1H/b11-6?,17-14+;
InChIKeyHADYNBHGYHVWRW-WNSFNTEFSA-N
XLogP4.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-ethyl-2-ethylimino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838724
5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 4687456
(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821061
5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 3513550
(5Z)-3-ethyl-2-ethylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838722
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-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
CID 3959365
2-[(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126268330
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126228919
(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 50853514
(5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 6274134
(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 5455888

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride (CID 171151014) is 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride is CC/N=C1/SC(=Cc2cc(Br)cc(I)c2O)C(=O)N1CC.Cl.
What is the InChIKey of 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is HADYNBHGYHVWRW-WNSFNTEFSA-N. The full InChI is InChI=1S/C14H14BrIN2O2S.ClH/c1-3-17-14-18(4-2)13(20)11(21-14)6-8-5-9(15)7-10(16)12(8)19;/h5-7,19H,3-4H2,1-2H3;1H/b11-6?,17-14+;.
What are the key properties of 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride?
5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 517.61 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 171151014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).