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

C22H16FNO3S — CID 18956561

IUPAC2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1
InChIInChI=1S/C22H16FNO3S/c23-18-11-14(12-22(25)26)5-10-17(18)15-6-8-16(9-7-15)27-13-21-24-19-3-1-2-4-20(19)28-21/h1-11H,12-13H2,(H,25,26)
InChIKeyBAVAZDSWQFRHOW-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.31
Rot. Bonds6

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

2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid (PubChem CID 18956561) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid
PubChem CID18956561
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1
InChIInChI=1S/C22H16FNO3S/c23-18-11-14(12-22(25)26)5-10-17(18)15-6-8-16(9-7-15)27-13-21-24-19-3-1-2-4-20(19)28-21/h1-11H,12-13H2,(H,25,26)
InChIKeyBAVAZDSWQFRHOW-UHFFFAOYSA-N
XLogP5.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid (CID 18956561) is 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid?
The InChIKey is BAVAZDSWQFRHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c23-18-11-14(12-22(25)26)5-10-17(18)15-6-8-16(9-7-15)27-13-21-24-19-3-1-2-4-20(19)28-21/h1-11H,12-13H2,(H,25,26).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid?
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 18956561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).