About (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 71745920) has the molecular formula C29H21FN2O2S
and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 71745920 |
|---|
| Molecular Formula | C29H21FN2O2S |
|---|
| Molecular Weight | 480.56 g/mol |
|---|
| Exact Mass | 480.13 |
|---|
| IUPAC Name | (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid |
|---|
| SMILES | N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CCC2)c(F)c1 |
|---|
| InChI | InChI=1S/C29H21FN2O2S/c30-24-14-19(16-31)6-11-23(24)29(20-2-1-3-20)28(22-10-12-26-25(15-22)32-17-35-26)21-8-4-18(5-9-21)7-13-27(33)34/h4-15,17,20H,1-3H2,(H,33,34)/b13-7+,29-28+ |
|---|
| InChIKey | LBDXBLGAQLFSCY-ZCERPGNRSA-N |
|---|
| XLogP | 7.16 |
|---|
| TPSA | 73.98 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 480.56 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid 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 (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 71745920) is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CCC2)c(F)c1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is LBDXBLGAQLFSCY-ZCERPGNRSA-N. The full InChI is InChI=1S/C29H21FN2O2S/c30-24-14-19(16-31)6-11-23(24)29(20-2-1-3-20)28(22-10-12-26-25(15-22)32-17-35-26)21-8-4-18(5-9-21)7-13-27(33)34/h4-15,17,20H,1-3H2,(H,33,34)/b13-7+,29-28+.
What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 480.56 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71745920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).