2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C10H11F4N3O3S — CID 106294835

IUPAC2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCC(F)(F)C(F)F
InChIInChI=1S/C10H11F4N3O3S/c11-8(12)10(13,14)4-16-9(20)15-2-1-6-17-5(3-21-6)7(18)19/h3,8H,1-2,4H2,(H,18,19)(H2,15,16,20)
InChIKeyJVJOKHZFEXLZTE-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.58
Rot. Bonds7

About 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106294835) has the molecular formula C10H11F4N3O3S and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106294835
Molecular FormulaC10H11F4N3O3S
Molecular Weight329.28 g/mol
Exact Mass329.05
IUPAC Name2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCC(F)(F)C(F)F
InChIInChI=1S/C10H11F4N3O3S/c11-8(12)10(13,14)4-16-9(20)15-2-1-6-17-5(3-21-6)7(18)19/h3,8H,1-2,4H2,(H,18,19)(H2,15,16,20)
InChIKeyJVJOKHZFEXLZTE-UHFFFAOYSA-N
XLogP1.58
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106296014
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373777
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373008
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 106294835) is 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)NCC(F)(F)C(F)F.
What is the InChIKey of 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JVJOKHZFEXLZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N3O3S/c11-8(12)10(13,14)4-16-9(20)15-2-1-6-17-5(3-21-6)7(18)19/h3,8H,1-2,4H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 329.28 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106294835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).