6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole

C16H14FNOS2 — CID 573373

IUPAC6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1
InChIInChI=1S/C16H14FNOS2/c1-2-19-13-7-8-14-15(9-13)21-16(18-14)20-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3
InChIKeyTWVLWRDAHHQANL-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.13
Rot. Bonds5

About 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole

6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 573373) has the molecular formula C16H14FNOS2 and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID573373
Molecular FormulaC16H14FNOS2
Molecular Weight319.43 g/mol
Exact Mass319.05
IUPAC Name6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1
InChIInChI=1S/C16H14FNOS2/c1-2-19-13-7-8-14-15(9-13)21-16(18-14)20-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3
InChIKeyTWVLWRDAHHQANL-UHFFFAOYSA-N
XLogP5.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole (CID 573373) is 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole is CCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is TWVLWRDAHHQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS2/c1-2-19-13-7-8-14-15(9-13)21-16(18-14)20-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3.
What are the key properties of 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole?
6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 319.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 573373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).