(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C25H18BrNO4S — CID 126230301

IUPAC(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO4S/c26-20-12-10-18(11-13-20)21(28)15-27-24(29)23(32-25(27)30)14-19-8-4-5-9-22(19)31-16-17-6-2-1-3-7-17/h1-14H,15-16H2/b23-14+
InChIKeyKJCCNYLVFKESFK-OEAKJJBVSA-N
MW508.39 g/mol
LogP5.95
Rot. Bonds7

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126230301) has the molecular formula C25H18BrNO4S and a molecular weight of 508.39 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126230301
Molecular FormulaC25H18BrNO4S
Molecular Weight508.39 g/mol
Exact Mass507.01
IUPAC Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO4S/c26-20-12-10-18(11-13-20)21(28)15-27-24(29)23(32-25(27)30)14-19-8-4-5-9-22(19)31-16-17-6-2-1-3-7-17/h1-14H,15-16H2/b23-14+
InChIKeyKJCCNYLVFKESFK-OEAKJJBVSA-N
XLogP5.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126224732
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126233303
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126232353
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126225828
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231225
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281253
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126226604
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1317981
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126350020
4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126389232

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126230301) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)c1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KJCCNYLVFKESFK-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H18BrNO4S/c26-20-12-10-18(11-13-20)21(28)15-27-24(29)23(32-25(27)30)14-19-8-4-5-9-22(19)31-16-17-6-2-1-3-7-17/h1-14H,15-16H2/b23-14+.
What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.39 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126230301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).