[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol

C9H12F2N2O2S — CID 166970689

IUPAC[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol
SMILESCc1nc(N2CCC(F)(F)C2)sc1C(O)O
InChIInChI=1S/C9H12F2N2O2S/c1-5-6(7(14)15)16-8(12-5)13-3-2-9(10,11)4-13/h7,14-15H,2-4H2,1H3
InChIKeyQSXYKMQJLHCYDQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.28
Rot. Bonds2

About [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol

[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol (PubChem CID 166970689) has the molecular formula C9H12F2N2O2S and a molecular weight of 250.27 g/mol. Its IUPAC name is [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol.

Molecular Properties

Compound Name[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol
PubChem CID166970689
Molecular FormulaC9H12F2N2O2S
Molecular Weight250.27 g/mol
Exact Mass250.06
IUPAC Name[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol
SMILESCc1nc(N2CCC(F)(F)C2)sc1C(O)O
InChIInChI=1S/C9H12F2N2O2S/c1-5-6(7(14)15)16-8(12-5)13-3-2-9(10,11)4-13/h7,14-15H,2-4H2,1H3
InChIKeyQSXYKMQJLHCYDQ-UHFFFAOYSA-N
XLogP1.28
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol?
The IUPAC name of [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol (CID 166970689) is [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol.
What is the SMILES notation for [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol?
The canonical SMILES for [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol is Cc1nc(N2CCC(F)(F)C2)sc1C(O)O.
What is the InChIKey of [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol?
The InChIKey is QSXYKMQJLHCYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2S/c1-5-6(7(14)15)16-8(12-5)13-3-2-9(10,11)4-13/h7,14-15H,2-4H2,1H3.
What are the key properties of [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol?
[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol has a molecular weight of 250.27 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol is sourced from PubChem (CID 166970689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).