2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid

C23H16F2N2O2S — CID 46229800

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccnc1
InChIInChI=1S/C23H16F2N2O2S/c24-17-7-3-14(4-8-17)21(15-5-9-18(25)10-6-15)23-27-22(16-2-1-11-26-13-16)19(30-23)12-20(28)29/h1-11,13,21H,12H2,(H,28,29)
InChIKeySDBCLPYRXJSZPH-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.29
Rot. Bonds6

About 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid

2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229800) has the molecular formula C23H16F2N2O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid
PubChem CID46229800
Molecular FormulaC23H16F2N2O2S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccnc1
InChIInChI=1S/C23H16F2N2O2S/c24-17-7-3-14(4-8-17)21(15-5-9-18(25)10-6-15)23-27-22(16-2-1-11-26-13-16)19(30-23)12-20(28)29/h1-11,13,21H,12H2,(H,28,29)
InChIKeySDBCLPYRXJSZPH-UHFFFAOYSA-N
XLogP5.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid (CID 46229800) is 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccnc1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is SDBCLPYRXJSZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2S/c24-17-7-3-14(4-8-17)21(15-5-9-18(25)10-6-15)23-27-22(16-2-1-11-26-13-16)19(30-23)12-20(28)29/h1-11,13,21H,12H2,(H,28,29).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 422.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).