2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid

C26H19ClFNO3S — CID 22509445

IUPAC2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC/C=C(\c2ccc(F)cc2)c2cnc(-c3ccccc3)s2)c(Cl)c1
InChIInChI=1S/C26H19ClFNO3S/c27-22-14-17(15-25(30)31)6-11-23(22)32-13-12-21(18-7-9-20(28)10-8-18)24-16-29-26(33-24)19-4-2-1-3-5-19/h1-12,14,16H,13,15H2,(H,30,31)/b21-12+
InChIKeyHCGPSLXOSDRVNI-CIAFOILYSA-N
MW479.96 g/mol
LogP6.74
Rot. Bonds8

About 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid

2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid (PubChem CID 22509445) has the molecular formula C26H19ClFNO3S and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid
PubChem CID22509445
Molecular FormulaC26H19ClFNO3S
Molecular Weight479.96 g/mol
Exact Mass479.08
IUPAC Name2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC/C=C(\c2ccc(F)cc2)c2cnc(-c3ccccc3)s2)c(Cl)c1
InChIInChI=1S/C26H19ClFNO3S/c27-22-14-17(15-25(30)31)6-11-23(22)32-13-12-21(18-7-9-20(28)10-8-18)24-16-29-26(33-24)19-4-2-1-3-5-19/h1-12,14,16H,13,15H2,(H,30,31)/b21-12+
InChIKeyHCGPSLXOSDRVNI-CIAFOILYSA-N
XLogP6.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid (CID 22509445) is 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OC/C=C(\c2ccc(F)cc2)c2cnc(-c3ccccc3)s2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid?
The InChIKey is HCGPSLXOSDRVNI-CIAFOILYSA-N. The full InChI is InChI=1S/C26H19ClFNO3S/c27-22-14-17(15-25(30)31)6-11-23(22)32-13-12-21(18-7-9-20(28)10-8-18)24-16-29-26(33-24)19-4-2-1-3-5-19/h1-12,14,16H,13,15H2,(H,30,31)/b21-12+.
What are the key properties of 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid?
2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid has a molecular weight of 479.96 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid is sourced from PubChem (CID 22509445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).