5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H20BrClN2O2S — CID 5004663

IUPAC5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\SC(=Cc3ccc(Br)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20BrClN2O2S/c1-31-22-12-10-21(11-13-22)28-25-29(15-14-17-4-8-20(27)9-5-17)24(30)23(32-25)16-18-2-6-19(26)7-3-18/h2-13,16H,14-15H2,1H3/b23-16?,28-25-
InChIKeyWJEGQIAQBAEAQI-RHJZCTCZSA-N
MW527.87 g/mol
LogP6.96
Rot. Bonds6

About 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 5004663) has the molecular formula C25H20BrClN2O2S and a molecular weight of 527.87 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID5004663
Molecular FormulaC25H20BrClN2O2S
Molecular Weight527.87 g/mol
Exact Mass526.01
IUPAC Name5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\SC(=Cc3ccc(Br)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20BrClN2O2S/c1-31-22-12-10-21(11-13-22)28-25-29(15-14-17-4-8-20(27)9-5-17)24(30)23(32-25)16-18-2-6-19(26)7-3-18/h2-13,16H,14-15H2,1H3/b23-16?,28-25-
InChIKeyWJEGQIAQBAEAQI-RHJZCTCZSA-N
XLogP6.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.87
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 5004663) is 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\SC(=Cc3ccc(Br)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is WJEGQIAQBAEAQI-RHJZCTCZSA-N. The full InChI is InChI=1S/C25H20BrClN2O2S/c1-31-22-12-10-21(11-13-22)28-25-29(15-14-17-4-8-20(27)9-5-17)24(30)23(32-25)16-18-2-6-19(26)7-3-18/h2-13,16H,14-15H2,1H3/b23-16?,28-25-.
What are the key properties of 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 527.87 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5004663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).