2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole

C24H20FNOS2 — CID 72703706

IUPAC2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole
SMILESFc1ccc(COc2ccc(/C=C/CCSc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H20FNOS2/c25-20-12-8-19(9-13-20)17-27-21-14-10-18(11-15-21)5-3-4-16-28-24-26-22-6-1-2-7-23(22)29-24/h1-3,5-15H,4,16-17H2/b5-3+
InChIKeyROIJMIHUPXHJEO-HWKANZROSA-N
MW421.56 g/mol
LogP7.21
Rot. Bonds8

About 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole

2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole (PubChem CID 72703706) has the molecular formula C24H20FNOS2 and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole
PubChem CID72703706
Molecular FormulaC24H20FNOS2
Molecular Weight421.56 g/mol
Exact Mass421.10
IUPAC Name2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole
SMILESFc1ccc(COc2ccc(/C=C/CCSc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H20FNOS2/c25-20-12-8-19(9-13-20)17-27-21-14-10-18(11-15-21)5-3-4-16-28-24-26-22-6-1-2-7-23(22)29-24/h1-3,5-15H,4,16-17H2/b5-3+
InChIKeyROIJMIHUPXHJEO-HWKANZROSA-N
XLogP7.21
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole (CID 72703706) is 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole is Fc1ccc(COc2ccc(/C=C/CCSc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole?
The InChIKey is ROIJMIHUPXHJEO-HWKANZROSA-N. The full InChI is InChI=1S/C24H20FNOS2/c25-20-12-8-19(9-13-20)17-27-21-14-10-18(11-15-21)5-3-4-16-28-24-26-22-6-1-2-7-23(22)29-24/h1-3,5-15H,4,16-17H2/b5-3+.
What are the key properties of 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole?
2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole has a molecular weight of 421.56 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 72703706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).