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

C10H12F3N3O3S — CID 66372814

IUPAC2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCCC(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)2-4-15-9(19)14-3-1-7-16-6(5-20-7)8(17)18/h5H,1-4H2,(H,17,18)(H2,14,15,19)
InChIKeyWLSMVDSHMBYRFJ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.64
Rot. Bonds6

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

2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372814) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372814
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCCC(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)2-4-15-9(19)14-3-1-7-16-6(5-20-7)8(17)18/h5H,1-4H2,(H,17,18)(H2,14,15,19)
InChIKeyWLSMVDSHMBYRFJ-UHFFFAOYSA-N
XLogP1.64
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372814) is 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)NCCC(F)(F)F.
What is the InChIKey of 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WLSMVDSHMBYRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)2-4-15-9(19)14-3-1-7-16-6(5-20-7)8(17)18/h5H,1-4H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).