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

C23H15ClF2N2O2S — CID 46229846

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(Cl)c1
InChIInChI=1S/C23H15ClF2N2O2S/c24-19-11-15(9-10-27-19)22-18(12-20(29)30)31-23(28-22)21(13-1-5-16(25)6-2-13)14-3-7-17(26)8-4-14/h1-11,21H,12H2,(H,29,30)
InChIKeyCBJSXICHQNIXDE-UHFFFAOYSA-N
MW456.90 g/mol
LogP5.94
Rot. Bonds6

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

2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229846) has the molecular formula C23H15ClF2N2O2S and a molecular weight of 456.90 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229846
Molecular FormulaC23H15ClF2N2O2S
Molecular Weight456.90 g/mol
Exact Mass456.05
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(Cl)c1
InChIInChI=1S/C23H15ClF2N2O2S/c24-19-11-15(9-10-27-19)22-18(12-20(29)30)31-23(28-22)21(13-1-5-16(25)6-2-13)14-3-7-17(26)8-4-14/h1-11,21H,12H2,(H,29,30)
InChIKeyCBJSXICHQNIXDE-UHFFFAOYSA-N
XLogP5.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (CID 46229846) is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(Cl)c1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is CBJSXICHQNIXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N2O2S/c24-19-11-15(9-10-27-19)22-18(12-20(29)30)31-23(28-22)21(13-1-5-16(25)6-2-13)14-3-7-17(26)8-4-14/h1-11,21H,12H2,(H,29,30).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 456.90 g/mol, XLogP of 5.94, 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-(2-chloro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).