(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one

C14H15BrN2O3S — CID 140897054

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C
InChIInChI=1S/C14H15BrN2O3S/c1-4-16-14-17(2)13(19)12(21-14)6-8-5-11(20-3)10(18)7-9(8)15/h5-7,18H,4H2,1-3H3/b12-6-,16-14+
InChIKeyJFROOMDKUMAFJY-IPOPBVSGSA-N
MW371.26 g/mol
LogP3.09
Rot. Bonds3

About (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 140897054) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one
PubChem CID140897054
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C
InChIInChI=1S/C14H15BrN2O3S/c1-4-16-14-17(2)13(19)12(21-14)6-8-5-11(20-3)10(18)7-9(8)15/h5-7,18H,4H2,1-3H3/b12-6-,16-14+
InChIKeyJFROOMDKUMAFJY-IPOPBVSGSA-N
XLogP3.09
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.09
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-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21227920
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18772554
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7279364
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345298
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233058
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2176408
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719498
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione
CID 166023511

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one (CID 140897054) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is JFROOMDKUMAFJY-IPOPBVSGSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-4-16-14-17(2)13(19)12(21-14)6-8-5-11(20-3)10(18)7-9(8)15/h5-7,18H,4H2,1-3H3/b12-6-,16-14+.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one?
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 371.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 140897054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).