5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid

C21H11Cl2FN2O2S — CID 86679849

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(F)cn1
InChIInChI=1S/C21H11Cl2FN2O2S/c22-16-5-2-11(8-17(16)23)19-10-29-20(26-19)12-1-4-14(15(7-12)21(27)28)18-6-3-13(24)9-25-18/h1-10H,(H,27,28)
InChIKeyLKNLKJNRMAVRBR-UHFFFAOYSA-N
MW445.30 g/mol
LogP6.68
Rot. Bonds4

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid (PubChem CID 86679849) has the molecular formula C21H11Cl2FN2O2S and a molecular weight of 445.30 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid
PubChem CID86679849
Molecular FormulaC21H11Cl2FN2O2S
Molecular Weight445.30 g/mol
Exact Mass443.99
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(F)cn1
InChIInChI=1S/C21H11Cl2FN2O2S/c22-16-5-2-11(8-17(16)23)19-10-29-20(26-19)12-1-4-14(15(7-12)21(27)28)18-6-3-13(24)9-25-18/h1-10H,(H,27,28)
InChIKeyLKNLKJNRMAVRBR-UHFFFAOYSA-N
XLogP6.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 56.68
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-(5-fluoro-2-pyridinyl)benzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid (CID 86679849) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid is O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(F)cn1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid?
The InChIKey is LKNLKJNRMAVRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O2S/c22-16-5-2-11(8-17(16)23)19-10-29-20(26-19)12-1-4-14(15(7-12)21(27)28)18-6-3-13(24)9-25-18/h1-10H,(H,27,28).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-pyridinyl)benzoic acid has a molecular weight of 445.30 g/mol, XLogP of 6.68, 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-(5-fluoro-2-pyridinyl)benzoic acid is sourced from PubChem (CID 86679849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).