(3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol

C12H16F2N2O2S — CID 163609539

IUPAC(3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol
SMILESC=C(OCC)c1nc(C(O)N2CCC(F)(F)C2)cs1
InChIInChI=1S/C12H16F2N2O2S/c1-3-18-8(2)10-15-9(6-19-10)11(17)16-5-4-12(13,14)7-16/h6,11,17H,2-5,7H2,1H3
InChIKeyHESDHCDVFXGLEW-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.48
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol

(3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol (PubChem CID 163609539) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol
PubChem CID163609539
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol
SMILESC=C(OCC)c1nc(C(O)N2CCC(F)(F)C2)cs1
InChIInChI=1S/C12H16F2N2O2S/c1-3-18-8(2)10-15-9(6-19-10)11(17)16-5-4-12(13,14)7-16/h6,11,17H,2-5,7H2,1H3
InChIKeyHESDHCDVFXGLEW-UHFFFAOYSA-N
XLogP2.48
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol (CID 163609539) is (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol is C=C(OCC)c1nc(C(O)N2CCC(F)(F)C2)cs1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol?
The InChIKey is HESDHCDVFXGLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-3-18-8(2)10-15-9(6-19-10)11(17)16-5-4-12(13,14)7-16/h6,11,17H,2-5,7H2,1H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol?
(3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol has a molecular weight of 290.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 163609539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).