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

C14H9F3N2O5S — CID 8763397

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H9F3N2O5S/c15-6-3-8-12(11(17)10(6)16)19-14(25-8)18-9(20)5-24-13(21)7-4-22-1-2-23-7/h3-4H,1-2,5H2,(H,18,19,20)
InChIKeyNIDXKWUBZUTYIW-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.08
Rot. Bonds4

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

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8763397) has the molecular formula C14H9F3N2O5S and a molecular weight of 374.30 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8763397
Molecular FormulaC14H9F3N2O5S
Molecular Weight374.30 g/mol
Exact Mass374.02
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H9F3N2O5S/c15-6-3-8-12(11(17)10(6)16)19-14(25-8)18-9(20)5-24-13(21)7-4-22-1-2-23-7/h3-4H,1-2,5H2,(H,18,19,20)
InChIKeyNIDXKWUBZUTYIW-UHFFFAOYSA-N
XLogP2.08
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 4-phenylbenzoate
CID 23761304
[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] cyclobutanecarboxylate
CID 2391274
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763450
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2646308
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367
[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] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 23828636
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4275686
[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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8763397) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)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] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is NIDXKWUBZUTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5S/c15-6-3-8-12(11(17)10(6)16)19-14(25-8)18-9(20)5-24-13(21)7-4-22-1-2-23-7/h3-4H,1-2,5H2,(H,18,19,20).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 374.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8763397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).