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

C11H11F4NO3S — CID 103473436

IUPAC4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(COCC(F)(F)C(F)F)nc1C1CC1
InChIInChI=1S/C11H11F4NO3S/c12-10(13)11(14,15)4-19-3-6-16-7(5-1-2-5)8(20-6)9(17)18/h5,10H,1-4H2,(H,17,18)
InChIKeyAFRUJDMDCPYSCK-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.14
Rot. Bonds7

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

4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103473436) has the molecular formula C11H11F4NO3S and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103473436
Molecular FormulaC11H11F4NO3S
Molecular Weight313.27 g/mol
Exact Mass313.04
IUPAC Name4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(COCC(F)(F)C(F)F)nc1C1CC1
InChIInChI=1S/C11H11F4NO3S/c12-10(13)11(14,15)4-19-3-6-16-7(5-1-2-5)8(20-6)9(17)18/h5,10H,1-4H2,(H,17,18)
InChIKeyAFRUJDMDCPYSCK-UHFFFAOYSA-N
XLogP3.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.14
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
Ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate
CID 163219331
Ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
CID 163219382
Ethyl 2-(1-fluorocyclopropyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 170160012
4-Propan-2-yl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 83959764
2-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 103146569
4-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 103146572
2-[2-(2,2-Difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 103146573
4-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 103146574
4-Cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 103146577
4-(2-Methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 103146578
2-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 103146579

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 103473436) is 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(COCC(F)(F)C(F)F)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AFRUJDMDCPYSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO3S/c12-10(13)11(14,15)4-19-3-6-16-7(5-1-2-5)8(20-6)9(17)18/h5,10H,1-4H2,(H,17,18).
What are the key properties of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid?
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103473436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).