5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H12BrClFNO3S — CID 75332906

IUPAC5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1C=C1SC(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C18H12BrClFNO3S/c1-25-15-6-5-11(19)7-10(15)8-16-17(23)22(18(24)26-16)9-12-13(20)3-2-4-14(12)21/h2-8H,9H2,1H3
InChIKeyHYUQSFVAUMNXQP-UHFFFAOYSA-N
MW456.72 g/mol
LogP5.49
Rot. Bonds4

About 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 75332906) has the molecular formula C18H12BrClFNO3S and a molecular weight of 456.72 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID75332906
Molecular FormulaC18H12BrClFNO3S
Molecular Weight456.72 g/mol
Exact Mass454.94
IUPAC Name5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1C=C1SC(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C18H12BrClFNO3S/c1-25-15-6-5-11(19)7-10(15)8-16-17(23)22(18(24)26-16)9-12-13(20)3-2-4-14(12)21/h2-8H,9H2,1H3
InChIKeyHYUQSFVAUMNXQP-UHFFFAOYSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 75332906) is 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Br)cc1C=C1SC(=O)N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HYUQSFVAUMNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFNO3S/c1-25-15-6-5-11(19)7-10(15)8-16-17(23)22(18(24)26-16)9-12-13(20)3-2-4-14(12)21/h2-8H,9H2,1H3.
What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.72 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).