4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

C11H13F2NO3S — CID 103146577

IUPAC4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CCOCC(F)F)nc1C1CC1
InChIInChI=1S/C11H13F2NO3S/c12-7(13)5-17-4-3-8-14-9(6-1-2-6)10(18-8)11(15)16/h6-7H,1-5H2,(H,15,16)
InChIKeyOBRALDWNVOWOLZ-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.54
Rot. Bonds7

About 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 103146577) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID103146577
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CCOCC(F)F)nc1C1CC1
InChIInChI=1S/C11H13F2NO3S/c12-7(13)5-17-4-3-8-14-9(6-1-2-6)10(18-8)11(15)16/h6-7H,1-5H2,(H,15,16)
InChIKeyOBRALDWNVOWOLZ-UHFFFAOYSA-N
XLogP2.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (CID 103146577) is 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CCOCC(F)F)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OBRALDWNVOWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c12-7(13)5-17-4-3-8-14-9(6-1-2-6)10(18-8)11(15)16/h6-7H,1-5H2,(H,15,16).
What are the key properties of 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).