5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid

C21H12Cl2N2O2S — CID 86679852

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccncc1
InChIInChI=1S/C21H12Cl2N2O2S/c22-17-4-2-13(10-18(17)23)19-11-28-20(25-19)14-1-3-15(16(9-14)21(26)27)12-5-7-24-8-6-12/h1-11H,(H,26,27)
InChIKeyABFWHTKEAHAYLM-UHFFFAOYSA-N
MW427.31 g/mol
LogP6.54
Rot. Bonds4

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid (PubChem CID 86679852) has the molecular formula C21H12Cl2N2O2S and a molecular weight of 427.31 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid
PubChem CID86679852
Molecular FormulaC21H12Cl2N2O2S
Molecular Weight427.31 g/mol
Exact Mass426.00
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccncc1
InChIInChI=1S/C21H12Cl2N2O2S/c22-17-4-2-13(10-18(17)23)19-11-28-20(25-19)14-1-3-15(16(9-14)21(26)27)12-5-7-24-8-6-12/h1-11H,(H,26,27)
InChIKeyABFWHTKEAHAYLM-UHFFFAOYSA-N
XLogP6.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.31
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid (CID 86679852) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid is O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccncc1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid?
The InChIKey is ABFWHTKEAHAYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2S/c22-17-4-2-13(10-18(17)23)19-11-28-20(25-19)14-1-3-15(16(9-14)21(26)27)12-5-7-24-8-6-12/h1-11H,(H,26,27).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid has a molecular weight of 427.31 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 86679852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).