1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

C14H12F2N2O2S — CID 175111552

IUPAC1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccc(F)cc3F)cs2)C1
InChIInChI=1S/C14H12F2N2O2S/c15-9-1-2-10(11(16)5-9)12-7-21-14(17-12)18-4-3-8(6-18)13(19)20/h1-2,5,7-8H,3-4,6H2,(H,19,20)
InChIKeyFZZRNJRLDOXKEX-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.00
Rot. Bonds3

About 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 175111552) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID175111552
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC Name1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccc(F)cc3F)cs2)C1
InChIInChI=1S/C14H12F2N2O2S/c15-9-1-2-10(11(16)5-9)12-7-21-14(17-12)18-4-3-8(6-18)13(19)20/h1-2,5,7-8H,3-4,6H2,(H,19,20)
InChIKeyFZZRNJRLDOXKEX-UHFFFAOYSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 175111552) is 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc(-c3ccc(F)cc3F)cs2)C1.
What is the InChIKey of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is FZZRNJRLDOXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-9-1-2-10(11(16)5-9)12-7-21-14(17-12)18-4-3-8(6-18)13(19)20/h1-2,5,7-8H,3-4,6H2,(H,19,20).
What are the key properties of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175111552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).