[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate

C22H15BrN2O2S — CID 70259752

IUPAC[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate
SMILESC=CC(=O)OC(=C(C#N)c1nc(-c2ccccc2C)cs1)c1ccccc1Br
InChIInChI=1S/C22H15BrN2O2S/c1-3-20(26)27-21(16-10-6-7-11-18(16)23)17(12-24)22-25-19(13-28-22)15-9-5-4-8-14(15)2/h3-11,13H,1H2,2H3
InChIKeyWCOFYBRWGAEYLI-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.00
Rot. Bonds5

About [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate

[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate (PubChem CID 70259752) has the molecular formula C22H15BrN2O2S and a molecular weight of 451.35 g/mol. Its IUPAC name is [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate.

Molecular Properties

Compound Name[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate
PubChem CID70259752
Molecular FormulaC22H15BrN2O2S
Molecular Weight451.35 g/mol
Exact Mass450.00
IUPAC Name[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate
SMILESC=CC(=O)OC(=C(C#N)c1nc(-c2ccccc2C)cs1)c1ccccc1Br
InChIInChI=1S/C22H15BrN2O2S/c1-3-20(26)27-21(16-10-6-7-11-18(16)23)17(12-24)22-25-19(13-28-22)15-9-5-4-8-14(15)2/h3-11,13H,1H2,2H3
InChIKeyWCOFYBRWGAEYLI-UHFFFAOYSA-N
XLogP6.00
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate 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 [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate?
The IUPAC name of [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate (CID 70259752) is [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate.
What is the SMILES notation for [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate?
The canonical SMILES for [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate is C=CC(=O)OC(=C(C#N)c1nc(-c2ccccc2C)cs1)c1ccccc1Br.
What is the InChIKey of [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate?
The InChIKey is WCOFYBRWGAEYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2S/c1-3-20(26)27-21(16-10-6-7-11-18(16)23)17(12-24)22-25-19(13-28-22)15-9-5-4-8-14(15)2/h3-11,13H,1H2,2H3.
What are the key properties of [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate?
[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate has a molecular weight of 451.35 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate is sourced from PubChem (CID 70259752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).