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

C23H17ClN2O2S — CID 46230187

IUPAC2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccccn2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S/c24-17-11-9-16(10-12-17)22-19(14-20(27)28)29-23(26-22)21(15-6-2-1-3-7-15)18-8-4-5-13-25-18/h1-13,21H,14H2,(H,27,28)
InChIKeyFTDOLMWQXVZKCL-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.67
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230187) has the molecular formula C23H17ClN2O2S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46230187
Molecular FormulaC23H17ClN2O2S
Molecular Weight420.92 g/mol
Exact Mass420.07
IUPAC Name2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccccn2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S/c24-17-11-9-16(10-12-17)22-19(14-20(27)28)29-23(26-22)21(15-6-2-1-3-7-15)18-8-4-5-13-25-18/h1-13,21H,14H2,(H,27,28)
InChIKeyFTDOLMWQXVZKCL-UHFFFAOYSA-N
XLogP5.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46230187) is 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccccc2)c2ccccn2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is FTDOLMWQXVZKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S/c24-17-11-9-16(10-12-17)22-19(14-20(27)28)29-23(26-22)21(15-6-2-1-3-7-15)18-8-4-5-13-25-18/h1-13,21H,14H2,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 420.92 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-[phenyl(pyridin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).