(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H24BrN3O3S — CID 126140086

IUPAC(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21)N1CCCCC1
InChIInChI=1S/C26H24BrN3O3S/c27-20-10-8-18(9-11-20)15-30-25(32)23(34-26(30)33)14-19-16-29(22-7-3-2-6-21(19)22)17-24(31)28-12-4-1-5-13-28/h2-3,6-11,14,16H,1,4-5,12-13,15,17H2/b23-14-
InChIKeyRXUKMZRWCSAQGT-UCQKPKSFSA-N
MW538.47 g/mol
LogP5.65
Rot. Bonds5

About (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126140086) has the molecular formula C26H24BrN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126140086
Molecular FormulaC26H24BrN3O3S
Molecular Weight538.47 g/mol
Exact Mass537.07
IUPAC Name(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21)N1CCCCC1
InChIInChI=1S/C26H24BrN3O3S/c27-20-10-8-18(9-11-20)15-30-25(32)23(34-26(30)33)14-19-16-29(22-7-3-2-6-21(19)22)17-24(31)28-12-4-1-5-13-28/h2-3,6-11,14,16H,1,4-5,12-13,15,17H2/b23-14-
InChIKeyRXUKMZRWCSAQGT-UCQKPKSFSA-N
XLogP5.65
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 55.65
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'}

Analyze (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152179
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 21229852
methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 3895925
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126153249
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126146908
(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135173
(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643345
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664053
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142615
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126130473

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126140086) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21)N1CCCCC1.
What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RXUKMZRWCSAQGT-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H24BrN3O3S/c27-20-10-8-18(9-11-20)15-30-25(32)23(34-26(30)33)14-19-16-29(22-7-3-2-6-21(19)22)17-24(31)28-12-4-1-5-13-28/h2-3,6-11,14,16H,1,4-5,12-13,15,17H2/b23-14-.
What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 538.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).