[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate

C14H12F3N3O3S — CID 21321153

IUPAC[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate
SMILESCC(=O)ONc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C14H12F3N3O3S/c1-8(21)23-20-13-19-11(7-24-13)6-12(22)18-10-4-2-3-9(5-10)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,22)(H,19,20)
InChIKeyKBMNXEINEHTXLT-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.23
Rot. Bonds5

About [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate

[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate (PubChem CID 21321153) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate.

Molecular Properties

Compound Name[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate
PubChem CID21321153
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate
SMILESCC(=O)ONc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C14H12F3N3O3S/c1-8(21)23-20-13-19-11(7-24-13)6-12(22)18-10-4-2-3-9(5-10)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,22)(H,19,20)
InChIKeyKBMNXEINEHTXLT-UHFFFAOYSA-N
XLogP3.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21321154
N-(4-bromophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940674
N-methyl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30859922
N,2-dimethyl-N-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]propanamide
CID 21321161
N-(3-chloro-4-fluorophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940704
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7668155
2-[2-(2-pyridin-4-ylethyl)-1,3-thiazol-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 110389693
N-(3-acetamidophenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]acetamide
CID 30941086
2-(1,3-oxazol-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 110686374
N-[4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 27397465
2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38205069
N-(3-acetamidophenyl)-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 41211959

Frequently Asked Questions

What is the IUPAC name of [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate?
The IUPAC name of [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate (CID 21321153) is [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate.
What is the SMILES notation for [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate?
The canonical SMILES for [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate is CC(=O)ONc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate?
The InChIKey is KBMNXEINEHTXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-8(21)23-20-13-19-11(7-24-13)6-12(22)18-10-4-2-3-9(5-10)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,22)(H,19,20).
What are the key properties of [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate?
[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate has a molecular weight of 359.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]amino] acetate is sourced from PubChem (CID 21321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).