(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H13BrClNO3S — CID 46907068

IUPAC(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1Br
InChIInChI=1S/C18H13BrClNO3S/c1-24-15-6-5-11(8-14(15)19)9-16-17(22)21(18(23)25-16)10-12-3-2-4-13(20)7-12/h2-9H,10H2,1H3/b16-9-
InChIKeyLIKBGZLIIPCFJX-SXGWCWSVSA-N
MW438.73 g/mol
LogP5.35
Rot. Bonds4

About (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46907068) has the molecular formula C18H13BrClNO3S and a molecular weight of 438.73 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46907068
Molecular FormulaC18H13BrClNO3S
Molecular Weight438.73 g/mol
Exact Mass436.95
IUPAC Name(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1Br
InChIInChI=1S/C18H13BrClNO3S/c1-24-15-6-5-11(8-14(15)19)9-16-17(22)21(18(23)25-16)10-12-3-2-4-13(20)7-12/h2-9H,10H2,1H3/b16-9-
InChIKeyLIKBGZLIIPCFJX-SXGWCWSVSA-N
XLogP5.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 55.35
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 46907068) is (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LIKBGZLIIPCFJX-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13BrClNO3S/c1-24-15-6-5-11(8-14(15)19)9-16-17(22)21(18(23)25-16)10-12-3-2-4-13(20)7-12/h2-9H,10H2,1H3/b16-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.73 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).