5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole

C18H14ClNS — CID 19744638

IUPAC5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole
SMILESClCc1cccc(/C=C/c2cccc(-c3cncs3)c2)c1
InChIInChI=1S/C18H14ClNS/c19-11-16-5-1-3-14(9-16)7-8-15-4-2-6-17(10-15)18-12-20-13-21-18/h1-10,12-13H,11H2/b8-7+
InChIKeyVIRHUPGTGDGBTK-BQYQJAHWSA-N
MW311.84 g/mol
LogP5.72
Rot. Bonds4

About 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole

5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole (PubChem CID 19744638) has the molecular formula C18H14ClNS and a molecular weight of 311.84 g/mol. Its IUPAC name is 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole
PubChem CID19744638
Molecular FormulaC18H14ClNS
Molecular Weight311.84 g/mol
Exact Mass311.05
IUPAC Name5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole
SMILESClCc1cccc(/C=C/c2cccc(-c3cncs3)c2)c1
InChIInChI=1S/C18H14ClNS/c19-11-16-5-1-3-14(9-16)7-8-15-4-2-6-17(10-15)18-12-20-13-21-18/h1-10,12-13H,11H2/b8-7+
InChIKeyVIRHUPGTGDGBTK-BQYQJAHWSA-N
XLogP5.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.84
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole?
The IUPAC name of 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole (CID 19744638) is 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole?
The canonical SMILES for 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole is ClCc1cccc(/C=C/c2cccc(-c3cncs3)c2)c1.
What is the InChIKey of 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole?
The InChIKey is VIRHUPGTGDGBTK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14ClNS/c19-11-16-5-1-3-14(9-16)7-8-15-4-2-6-17(10-15)18-12-20-13-21-18/h1-10,12-13H,11H2/b8-7+.
What are the key properties of 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole?
5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole has a molecular weight of 311.84 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 19744638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).