2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid

C18H12F4N2O4S — CID 18468131

IUPAC2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(F)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H12F4N2O4S/c19-10-2-3-11(13(6-10)28-8-16(25)26)17(27)23-7-15-24-12-5-9(18(20,21)22)1-4-14(12)29-15/h1-6H,7-8H2,(H,23,27)(H,25,26)
InChIKeyDPDOABOONBUWMC-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.85
Rot. Bonds6

About 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid

2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid (PubChem CID 18468131) has the molecular formula C18H12F4N2O4S and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid
PubChem CID18468131
Molecular FormulaC18H12F4N2O4S
Molecular Weight428.36 g/mol
Exact Mass428.05
IUPAC Name2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(F)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H12F4N2O4S/c19-10-2-3-11(13(6-10)28-8-16(25)26)17(27)23-7-15-24-12-5-9(18(20,21)22)1-4-14(12)29-15/h1-6H,7-8H2,(H,23,27)(H,25,26)
InChIKeyDPDOABOONBUWMC-UHFFFAOYSA-N
XLogP3.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid (CID 18468131) is 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid is O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is DPDOABOONBUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O4S/c19-10-2-3-11(13(6-10)28-8-16(25)26)17(27)23-7-15-24-12-5-9(18(20,21)22)1-4-14(12)29-15/h1-6H,7-8H2,(H,23,27)(H,25,26).
What are the key properties of 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid?
2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 428.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 18468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).