3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one

C21H22BrNOS — CID 11429956

IUPAC3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one
SMILESCc1cc2c(cc1C)C1(CCCC2)SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H22BrNOS/c1-14-11-16-5-3-4-10-21(19(16)12-15(14)2)23(20(24)13-25-21)18-8-6-17(22)7-9-18/h6-9,11-12H,3-5,10,13H2,1-2H3
InChIKeyBCQCFDMDEIEVTA-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.73
Rot. Bonds1

About 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one

3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one (PubChem CID 11429956) has the molecular formula C21H22BrNOS and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one
PubChem CID11429956
Molecular FormulaC21H22BrNOS
Molecular Weight416.38 g/mol
Exact Mass415.06
IUPAC Name3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one
SMILESCc1cc2c(cc1C)C1(CCCC2)SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H22BrNOS/c1-14-11-16-5-3-4-10-21(19(16)12-15(14)2)23(20(24)13-25-21)18-8-6-17(22)7-9-18/h6-9,11-12H,3-5,10,13H2,1-2H3
InChIKeyBCQCFDMDEIEVTA-UHFFFAOYSA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(4-bromophenyl)-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one
CID 1253416
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-2-carbonitrile
CID 7472181
(2R)-3-(3,4-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7099773
(2R)-3-(3,4-dimethylphenyl)-1'-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 7245471
4-(4-methoxyphenyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 134126334
(2S)-3-(4-fluorophenyl)-6',9',11',11'-tetramethylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene]-2',4-dione
CID 1257533
4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one
CID 755881
(2S)-3-(4-methylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7066927
methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40844692
1-(4-bromophenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]cyclopentane-1-carboxamide
CID 46568564
2-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 24755047
1-(5-bromo-2-methylphenyl)piperidine-2,6-dione
CID 43806726

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
The IUPAC name of 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one (CID 11429956) is 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one is Cc1cc2c(cc1C)C1(CCCC2)SCC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
The InChIKey is BCQCFDMDEIEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNOS/c1-14-11-16-5-3-4-10-21(19(16)12-15(14)2)23(20(24)13-25-21)18-8-6-17(22)7-9-18/h6-9,11-12H,3-5,10,13H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one has a molecular weight of 416.38 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2',3'-dimethylspiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-one is sourced from PubChem (CID 11429956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).