1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone

C22H16FNO2S — CID 18956592

IUPAC1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1
InChIInChI=1S/C22H16FNO2S/c1-14(25)16-8-11-18(19(23)12-16)15-6-9-17(10-7-15)26-13-22-24-20-4-2-3-5-21(20)27-22/h2-12H,13H2,1H3
InChIKeySHVFUPNFRRYBRS-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.88
Rot. Bonds5

About 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone

1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone (PubChem CID 18956592) has the molecular formula C22H16FNO2S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone
PubChem CID18956592
Molecular FormulaC22H16FNO2S
Molecular Weight377.44 g/mol
Exact Mass377.09
IUPAC Name1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1
InChIInChI=1S/C22H16FNO2S/c1-14(25)16-8-11-18(19(23)12-16)15-6-9-17(10-7-15)26-13-22-24-20-4-2-3-5-21(20)27-22/h2-12H,13H2,1H3
InChIKeySHVFUPNFRRYBRS-UHFFFAOYSA-N
XLogP5.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone (CID 18956592) is 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone?
The InChIKey is SHVFUPNFRRYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO2S/c1-14(25)16-8-11-18(19(23)12-16)15-6-9-17(10-7-15)26-13-22-24-20-4-2-3-5-21(20)27-22/h2-12H,13H2,1H3.
What are the key properties of 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone?
1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone has a molecular weight of 377.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 18956592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).