4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid

C11H13F4NO3S — CID 103473431

IUPAC4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(COCC(F)(F)C(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F4NO3S/c1-2-3-6-8(9(17)18)20-7(16-6)4-19-5-11(14,15)10(12)13/h10H,2-5H2,1H3,(H,17,18)
InChIKeyFBKVBYMLCVYUQA-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.21
Rot. Bonds8

About 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid

4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103473431) has the molecular formula C11H13F4NO3S and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103473431
Molecular FormulaC11H13F4NO3S
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(COCC(F)(F)C(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F4NO3S/c1-2-3-6-8(9(17)18)20-7(16-6)4-19-5-11(14,15)10(12)13/h10H,2-5H2,1H3,(H,17,18)
InChIKeyFBKVBYMLCVYUQA-UHFFFAOYSA-N
XLogP3.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 70368097
2-Methyl-4-propyl-5-thiazolecarboxylic acid
CID 14653141
4-Thiazolecarboxylic acid, 2-methyl-5-propyl-
CID 83290667
Ethyl 2-methyl-4-propyl-1,3-thiazole-5-carboxylate
CID 56737794
4-Butyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885482
4-Ethyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885527
2-Methyl-4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 19885541
2-Fluoro-4-propyl-1,3-thiazole-5-carboxylic acid
CID 19885576
2,4-Bis(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 88612190
2,4-Bis(1,1,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 140361929
Ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate
CID 163219331
Ethyl 2-(1-fluorocyclopropyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 170160012

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 103473431) is 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is CCCc1nc(COCC(F)(F)C(F)F)sc1C(=O)O.
What is the InChIKey of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FBKVBYMLCVYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO3S/c1-2-3-6-8(9(17)18)20-7(16-6)4-19-5-11(14,15)10(12)13/h10H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103473431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).