3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid

C25H18F3NO4S — CID 58470482

IUPAC3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid
SMILESO=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2s1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)33-20-6-2-4-16(12-20)17-8-10-21-22(13-17)34-23(29-21)14-19(30)9-7-15-3-1-5-18(11-15)24(31)32/h1-6,8,10-13H,7,9,14H2,(H,31,32)
InChIKeyGZLOAVPPRGOOEQ-UHFFFAOYSA-N
MW485.48 g/mol
LogP6.30
Rot. Bonds8

About 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid

3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid (PubChem CID 58470482) has the molecular formula C25H18F3NO4S and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid.

Molecular Properties

Compound Name3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid
PubChem CID58470482
Molecular FormulaC25H18F3NO4S
Molecular Weight485.48 g/mol
Exact Mass485.09
IUPAC Name3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid
SMILESO=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2s1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)33-20-6-2-4-16(12-20)17-8-10-21-22(13-17)34-23(29-21)14-19(30)9-7-15-3-1-5-18(11-15)24(31)32/h1-6,8,10-13H,7,9,14H2,(H,31,32)
InChIKeyGZLOAVPPRGOOEQ-UHFFFAOYSA-N
XLogP6.30
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid?
The IUPAC name of 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid (CID 58470482) is 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid.
What is the SMILES notation for 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid?
The canonical SMILES for 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid is O=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2s1.
What is the InChIKey of 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid?
The InChIKey is GZLOAVPPRGOOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4S/c26-25(27,28)33-20-6-2-4-16(12-20)17-8-10-21-22(13-17)34-23(29-21)14-19(30)9-7-15-3-1-5-18(11-15)24(31)32/h1-6,8,10-13H,7,9,14H2,(H,31,32).
What are the key properties of 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid?
3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid has a molecular weight of 485.48 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]butyl]benzoic acid is sourced from PubChem (CID 58470482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).