2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

C13H12BrFN2S — CID 104982811

IUPAC2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESFc1cc(Br)ccc1-c1nc([C@@H]2CCCN2)cs1
InChIInChI=1S/C13H12BrFN2S/c14-8-3-4-9(10(15)6-8)13-17-12(7-18-13)11-2-1-5-16-11/h3-4,6-7,11,16H,1-2,5H2/t11-/m0/s1
InChIKeyPWVYOYDJZHKXSA-NSHDSACASA-N
MW327.22 g/mol
LogP4.14
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 104982811) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
PubChem CID104982811
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESFc1cc(Br)ccc1-c1nc([C@@H]2CCCN2)cs1
InChIInChI=1S/C13H12BrFN2S/c14-8-3-4-9(10(15)6-8)13-17-12(7-18-13)11-2-1-5-16-11/h3-4,6-7,11,16H,1-2,5H2/t11-/m0/s1
InChIKeyPWVYOYDJZHKXSA-NSHDSACASA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (CID 104982811) is 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is Fc1cc(Br)ccc1-c1nc([C@@H]2CCCN2)cs1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is PWVYOYDJZHKXSA-NSHDSACASA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-8-3-4-9(10(15)6-8)13-17-12(7-18-13)11-2-1-5-16-11/h3-4,6-7,11,16H,1-2,5H2/t11-/m0/s1.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 327.22 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 104982811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).