(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one

C22H23BrN2O4S — CID 18772554

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OCC)cc1
InChIInChI=1S/C22H23BrN2O4S/c1-4-10-25-21(27)20(12-14-11-19(28-3)18(26)13-17(14)23)30-22(25)24-15-6-8-16(9-7-15)29-5-2/h6-9,11-13,26H,4-5,10H2,1-3H3/b20-12-,24-22+
InChIKeyPGPZMXMOEHNQAV-AGSDWXNQSA-N
MW491.41 g/mol
LogP5.58
Rot. Bonds7

About (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 18772554) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
PubChem CID18772554
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OCC)cc1
InChIInChI=1S/C22H23BrN2O4S/c1-4-10-25-21(27)20(12-14-11-19(28-3)18(26)13-17(14)23)30-22(25)24-15-6-8-16(9-7-15)29-5-2/h6-9,11-13,26H,4-5,10H2,1-3H3/b20-12-,24-22+
InChIKeyPGPZMXMOEHNQAV-AGSDWXNQSA-N
XLogP5.58
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18773513
ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21227920
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233058
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 1233206
(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126097993
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one
CID 140897054
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126094323
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126237247
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 18772554) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OCC)cc1.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The InChIKey is PGPZMXMOEHNQAV-AGSDWXNQSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-4-10-25-21(27)20(12-14-11-19(28-3)18(26)13-17(14)23)30-22(25)24-15-6-8-16(9-7-15)29-5-2/h6-9,11-13,26H,4-5,10H2,1-3H3/b20-12-,24-22+.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one?
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 491.41 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18772554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).