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

C19H15BrClNO4S — CID 2902531

IUPAC3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Cl)c(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C19H15BrClNO4S/c1-25-15-7-12(14(21)9-16(15)26-2)8-17-18(23)22(19(24)27-17)10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3
InChIKeyTVFAGTULXPCYSZ-UHFFFAOYSA-N
MW468.76 g/mol
LogP5.36
Rot. Bonds5

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

3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2902531) has the molecular formula C19H15BrClNO4S and a molecular weight of 468.76 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2902531
Molecular FormulaC19H15BrClNO4S
Molecular Weight468.76 g/mol
Exact Mass466.96
IUPAC Name3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Cl)c(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C19H15BrClNO4S/c1-25-15-7-12(14(21)9-16(15)26-2)8-17-18(23)22(19(24)27-17)10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3
InChIKeyTVFAGTULXPCYSZ-UHFFFAOYSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 55.36
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 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione 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

(5E)-3-[(4-fluorophenyl)methyl]-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663978
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6017760
(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126072712
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329879
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126208101
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4064359
(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344655
(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
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2902531) is 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(Cl)c(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is TVFAGTULXPCYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO4S/c1-25-15-7-12(14(21)9-16(15)26-2)8-17-18(23)22(19(24)27-17)10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 468.76 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2902531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).