2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C21H16F3NO4S — CID 23111720

IUPAC2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)cs3)ccc21
InChIInChI=1S/C21H16F3NO4S/c22-21(23,24)14-3-1-12(2-4-14)17-11-30-19(25-17)10-28-15-5-6-16-13(7-20(26)27)9-29-18(16)8-15/h1-6,8,11,13H,7,9-10H2,(H,26,27)
InChIKeyFBCIGQPBPFVMDY-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.36
Rot. Bonds6

About 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111720) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111720
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)cs3)ccc21
InChIInChI=1S/C21H16F3NO4S/c22-21(23,24)14-3-1-12(2-4-14)17-11-30-19(25-17)10-28-15-5-6-16-13(7-20(26)27)9-29-18(16)8-15/h1-6,8,11,13H,7,9-10H2,(H,26,27)
InChIKeyFBCIGQPBPFVMDY-UHFFFAOYSA-N
XLogP5.36
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111720) is 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)cs3)ccc21.
What is the InChIKey of 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is FBCIGQPBPFVMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c22-21(23,24)14-3-1-12(2-4-14)17-11-30-19(25-17)10-28-15-5-6-16-13(7-20(26)27)9-29-18(16)8-15/h1-6,8,11,13H,7,9-10H2,(H,26,27).
What are the key properties of 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 435.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).