5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde

C13H13FN2O2S — CID 143930488

IUPAC5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde
SMILESCC(C)(O)c1ccc(-c2nc(C=O)c(N)s2)c(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-13(2,18)7-3-4-8(9(14)5-7)12-16-10(6-17)11(15)19-12/h3-6,18H,15H2,1-2H3
InChIKeyFGWUWGCSFDHKPN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.57
Rot. Bonds3

About 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde

5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 143930488) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde
PubChem CID143930488
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde
SMILESCC(C)(O)c1ccc(-c2nc(C=O)c(N)s2)c(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-13(2,18)7-3-4-8(9(14)5-7)12-16-10(6-17)11(15)19-12/h3-6,18H,15H2,1-2H3
InChIKeyFGWUWGCSFDHKPN-UHFFFAOYSA-N
XLogP2.57
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde (CID 143930488) is 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde is CC(C)(O)c1ccc(-c2nc(C=O)c(N)s2)c(F)c1.
What is the InChIKey of 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is FGWUWGCSFDHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-13(2,18)7-3-4-8(9(14)5-7)12-16-10(6-17)11(15)19-12/h3-6,18H,15H2,1-2H3.
What are the key properties of 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde?
5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 280.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 143930488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).