4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid

C15H15FN2O2S — CID 68853603

IUPAC4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(C3CC(CF)CN3)n2)cc1
InChIInChI=1S/C15H15FN2O2S/c16-6-9-5-12(17-7-9)14-18-13(8-21-14)10-1-3-11(4-2-10)15(19)20/h1-4,8-9,12,17H,5-7H2,(H,19,20)
InChIKeyUNYQPIKMXRKIMO-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.13
Rot. Bonds4

About 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid

4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 68853603) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID68853603
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(C3CC(CF)CN3)n2)cc1
InChIInChI=1S/C15H15FN2O2S/c16-6-9-5-12(17-7-9)14-18-13(8-21-14)10-1-3-11(4-2-10)15(19)20/h1-4,8-9,12,17H,5-7H2,(H,19,20)
InChIKeyUNYQPIKMXRKIMO-UHFFFAOYSA-N
XLogP3.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid (CID 68853603) is 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2csc(C3CC(CF)CN3)n2)cc1.
What is the InChIKey of 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is UNYQPIKMXRKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-6-9-5-12(17-7-9)14-18-13(8-21-14)10-1-3-11(4-2-10)15(19)20/h1-4,8-9,12,17H,5-7H2,(H,19,20).
What are the key properties of 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 68853603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).