(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H16BrNO5S — CID 6017760

IUPAC(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1O
InChIInChI=1S/C19H16BrNO5S/c1-25-14-7-12(8-15(26-2)17(14)22)9-16-18(23)21(19(24)27-16)10-11-3-5-13(20)6-4-11/h3-9,22H,10H2,1-2H3/b16-9-
InChIKeyFITHVWVAWTVTKV-SXGWCWSVSA-N
MW450.31 g/mol
LogP4.41
Rot. Bonds5

About (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6017760) has the molecular formula C19H16BrNO5S and a molecular weight of 450.31 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6017760
Molecular FormulaC19H16BrNO5S
Molecular Weight450.31 g/mol
Exact Mass448.99
IUPAC Name(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1O
InChIInChI=1S/C19H16BrNO5S/c1-25-14-7-12(8-15(26-2)17(14)22)9-16-18(23)21(19(24)27-16)10-11-3-5-13(20)6-4-11/h3-9,22H,10H2,1-2H3/b16-9-
InChIKeyFITHVWVAWTVTKV-SXGWCWSVSA-N
XLogP4.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2186525
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773325
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6305130
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126383218
3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902531
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546383
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546384
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126058414

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6017760) is (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1O.
What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FITHVWVAWTVTKV-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H16BrNO5S/c1-25-14-7-12(8-15(26-2)17(14)22)9-16-18(23)21(19(24)27-16)10-11-3-5-13(20)6-4-11/h3-9,22H,10H2,1-2H3/b16-9-.
What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.31 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6017760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).