[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate

C9H12FNO2S — CID 138725766

IUPAC[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate
SMILESC[C@@H](F)CCCOC(=O)c1nccs1
InChIInChI=1S/C9H12FNO2S/c1-7(10)3-2-5-13-9(12)8-11-4-6-14-8/h4,6-7H,2-3,5H2,1H3/t7-/m1/s1
InChIKeyBBZJLYGIDGOIPU-SSDOTTSWSA-N
MW217.26 g/mol
LogP2.44
Rot. Bonds5

About [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate

[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate (PubChem CID 138725766) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate
PubChem CID138725766
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate
SMILESC[C@@H](F)CCCOC(=O)c1nccs1
InChIInChI=1S/C9H12FNO2S/c1-7(10)3-2-5-13-9(12)8-11-4-6-14-8/h4,6-7H,2-3,5H2,1H3/t7-/m1/s1
InChIKeyBBZJLYGIDGOIPU-SSDOTTSWSA-N
XLogP2.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl thiazole-2-carboxylate
CID 7567660
Ethyl 1,3-thiazole-2-carboxylate
CID 13032471
Fluoro 1,3-thiazole-2-carboxylate
CID 67880229
4-Fluoropentyl 1,3-thiazole-2-carboxylate
CID 138725559
Difluoromethyl 1,3-thiazole-2-carboxylate
CID 140173326
(2,2,2-Trifluoroacetyl) 1,3-thiazole-2-carboxylate
CID 140274053
Trifluoromethyl 1,3-thiazole-2-carboxylate
CID 153940974
2-(1,2-Difluorohexan-3-yloxymethyl)-1,3-thiazole
CID 156059760
1-(2-Thiazolyl)ethyl acetate
CID 13678542
1,3-Thiazol-2-ylmethyl acetate
CID 15111491
But-3-en-1-yl thiazole-2-carboxylate
CID 163297677
Methyl 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 18432213

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate?
The IUPAC name of [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate (CID 138725766) is [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate.
What is the SMILES notation for [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate?
The canonical SMILES for [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate is C[C@@H](F)CCCOC(=O)c1nccs1.
What is the InChIKey of [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate?
The InChIKey is BBZJLYGIDGOIPU-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-7(10)3-2-5-13-9(12)8-11-4-6-14-8/h4,6-7H,2-3,5H2,1H3/t7-/m1/s1.
What are the key properties of [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate?
[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate has a molecular weight of 217.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 138725766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).