[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate

C14H11F3N2O3S — CID 2391274

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H11F3N2O3S/c15-7-4-8-12(11(17)10(7)16)19-14(23-8)18-9(20)5-22-13(21)6-2-1-3-6/h4,6H,1-3,5H2,(H,18,19,20)
InChIKeyJIXNDAUPSIIXCH-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.00
Rot. Bonds4

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate (PubChem CID 2391274) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
PubChem CID2391274
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H11F3N2O3S/c15-7-4-8-12(11(17)10(7)16)19-14(23-8)18-9(20)5-22-13(21)6-2-1-3-6/h4,6H,1-3,5H2,(H,18,19,20)
InChIKeyJIXNDAUPSIIXCH-UHFFFAOYSA-N
XLogP3.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174536
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174535
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
CID 23908095
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-hydroxybenzoate
CID 7798207
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763397
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-phenylbenzoate
CID 23761304
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2646308
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate
CID 8606062
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4275686
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 23790802
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 23851830
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 23828636

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate (CID 2391274) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate?
The InChIKey is JIXNDAUPSIIXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c15-7-4-8-12(11(17)10(7)16)19-14(23-8)18-9(20)5-22-13(21)6-2-1-3-6/h4,6H,1-3,5H2,(H,18,19,20).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate has a molecular weight of 344.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2391274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).