3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid

C26H22F3NO3S — CID 11755117

IUPAC3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
SMILESCCc1cc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1CCC(=O)O
InChIInChI=1S/C26H22F3NO3S/c1-2-17-14-21(10-6-18(17)7-12-24(31)32)33-15-16-3-11-22-23(13-16)34-25(30-22)19-4-8-20(9-5-19)26(27,28)29/h3-6,8-11,13-14H,2,7,12,15H2,1H3,(H,31,32)
InChIKeyQKCZOQXROHRYKR-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.14
Rot. Bonds8

About 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid

3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid (PubChem CID 11755117) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
PubChem CID11755117
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
SMILESCCc1cc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1CCC(=O)O
InChIInChI=1S/C26H22F3NO3S/c1-2-17-14-21(10-6-18(17)7-12-24(31)32)33-15-16-3-11-22-23(13-16)34-25(30-22)19-4-8-20(9-5-19)26(27,28)29/h3-6,8-11,13-14H,2,7,12,15H2,1H3,(H,31,32)
InChIKeyQKCZOQXROHRYKR-UHFFFAOYSA-N
XLogP7.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid (CID 11755117) is 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid is CCc1cc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QKCZOQXROHRYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c1-2-17-14-21(10-6-18(17)7-12-24(31)32)33-15-16-3-11-22-23(13-16)34-25(30-22)19-4-8-20(9-5-19)26(27,28)29/h3-6,8-11,13-14H,2,7,12,15H2,1H3,(H,31,32).
What are the key properties of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid has a molecular weight of 485.53 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11755117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).