3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid

C14H13F2NO3S — CID 79880833

IUPAC3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
SMILESCCCc1nc(COc2c(F)cc(C(=O)O)cc2F)cs1
InChIInChI=1S/C14H13F2NO3S/c1-2-3-12-17-9(7-21-12)6-20-13-10(15)4-8(14(18)19)5-11(13)16/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyJEVRGFORUYMSPZ-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.65
Rot. Bonds6

About 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid

3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid (PubChem CID 79880833) has the molecular formula C14H13F2NO3S and a molecular weight of 313.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
PubChem CID79880833
Molecular FormulaC14H13F2NO3S
Molecular Weight313.32 g/mol
Exact Mass313.06
IUPAC Name3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
SMILESCCCc1nc(COc2c(F)cc(C(=O)O)cc2F)cs1
InChIInChI=1S/C14H13F2NO3S/c1-2-3-12-17-9(7-21-12)6-20-13-10(15)4-8(14(18)19)5-11(13)16/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyJEVRGFORUYMSPZ-UHFFFAOYSA-N
XLogP3.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid (CID 79880833) is 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid is CCCc1nc(COc2c(F)cc(C(=O)O)cc2F)cs1.
What is the InChIKey of 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The InChIKey is JEVRGFORUYMSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/c1-2-3-12-17-9(7-21-12)6-20-13-10(15)4-8(14(18)19)5-11(13)16/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid has a molecular weight of 313.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 79880833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).