4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid

C17H22FNO4S — CID 70993728

IUPAC4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid
SMILESCCCCOCCOC1N=C(c2ccc(C(=O)O)c(F)c2)SC1C
InChIInChI=1S/C17H22FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10-11,15H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyKOZQIOWSHUTAQQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.57
Rot. Bonds9

About 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid

4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid (PubChem CID 70993728) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid
PubChem CID70993728
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid
SMILESCCCCOCCOC1N=C(c2ccc(C(=O)O)c(F)c2)SC1C
InChIInChI=1S/C17H22FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10-11,15H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyKOZQIOWSHUTAQQ-UHFFFAOYSA-N
XLogP3.57
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.57
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 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid (CID 70993728) is 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid is CCCCOCCOC1N=C(c2ccc(C(=O)O)c(F)c2)SC1C.
What is the InChIKey of 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid?
The InChIKey is KOZQIOWSHUTAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10-11,15H,3-4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid?
4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 70993728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).