(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C18H23BrN2O3S — CID 126217895

IUPAC(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OC
InChIInChI=1S/C18H23BrN2O3S/c1-10(2)20-18-21(11(3)4)17(22)15(25-18)8-12-7-13(19)9-14(23-5)16(12)24-6/h7-11H,1-6H3/b15-8+,20-18-
InChIKeyOBCYYVQFLQLTRC-JUDSMDKYSA-N
MW427.36 g/mol
LogP4.56
Rot. Bonds5

About (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126217895) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
PubChem CID126217895
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Name(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OC
InChIInChI=1S/C18H23BrN2O3S/c1-10(2)20-18-21(11(3)4)17(22)15(25-18)8-12-7-13(19)9-14(23-5)16(12)24-6/h7-11H,1-6H3/b15-8+,20-18-
InChIKeyOBCYYVQFLQLTRC-JUDSMDKYSA-N
XLogP4.56
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
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-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217057
methyl 2-[4-bromo-2-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126209069
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214940
(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214125
(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214462
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217318
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126220109
(5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126209078
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126215187
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126237247
2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126208737
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126217895) is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is COc1cc(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OC.
What is the InChIKey of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is OBCYYVQFLQLTRC-JUDSMDKYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-10(2)20-18-21(11(3)4)17(22)15(25-18)8-12-7-13(19)9-14(23-5)16(12)24-6/h7-11H,1-6H3/b15-8+,20-18-.
What are the key properties of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 427.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126217895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).