2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

C13H13F2NO3S2 — CID 103146540

IUPAC2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc(CCOCC(F)F)n2)s1
InChIInChI=1S/C13H13F2NO3S2/c14-11(15)6-19-4-3-12-16-9(7-20-12)10-2-1-8(21-10)5-13(17)18/h1-2,7,11H,3-6H2,(H,17,18)
InChIKeyHLUBDGKQZVUSHH-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.32
Rot. Bonds8

About 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (PubChem CID 103146540) has the molecular formula C13H13F2NO3S2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
PubChem CID103146540
Molecular FormulaC13H13F2NO3S2
Molecular Weight333.38 g/mol
Exact Mass333.03
IUPAC Name2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc(CCOCC(F)F)n2)s1
InChIInChI=1S/C13H13F2NO3S2/c14-11(15)6-19-4-3-12-16-9(7-20-12)10-2-1-8(21-10)5-13(17)18/h1-2,7,11H,3-6H2,(H,17,18)
InChIKeyHLUBDGKQZVUSHH-UHFFFAOYSA-N
XLogP3.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (CID 103146540) is 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(-c2csc(CCOCC(F)F)n2)s1.
What is the InChIKey of 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The InChIKey is HLUBDGKQZVUSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S2/c14-11(15)6-19-4-3-12-16-9(7-20-12)10-2-1-8(21-10)5-13(17)18/h1-2,7,11H,3-6H2,(H,17,18).
What are the key properties of 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 333.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 103146540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).