[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

C18H17F3N2O3S — CID 21174535

IUPAC[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
SMILESO=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C18H17F3N2O3S/c19-11-6-12-17(16(21)15(11)20)23-18(27-12)22-13(24)7-26-14(25)5-10-4-8-1-2-9(10)3-8/h6,8-10H,1-5,7H2,(H,22,23,24)/t8-,9-,10+/m1/s1
InChIKeyBGSUFBVDWQANBT-BBBLOLIVSA-N
MW398.41 g/mol
LogP4.02
Rot. Bonds5

About [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

[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 (PubChem CID 21174535) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID21174535
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name[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
SMILESO=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C18H17F3N2O3S/c19-11-6-12-17(16(21)15(11)20)23-18(27-12)22-13(24)7-26-14(25)5-10-4-8-1-2-9(10)3-8/h6,8-10H,1-5,7H2,(H,22,23,24)/t8-,9-,10+/m1/s1
InChIKeyBGSUFBVDWQANBT-BBBLOLIVSA-N
XLogP4.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.02
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-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18555932
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
CID 2391274
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23765081
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 11914350
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763397

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is BGSUFBVDWQANBT-BBBLOLIVSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-11-6-12-17(16(21)15(11)20)23-18(27-12)22-13(24)7-26-14(25)5-10-4-8-1-2-9(10)3-8/h6,8-10H,1-5,7H2,(H,22,23,24)/t8-,9-,10+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 398.41 g/mol, XLogP of 4.02, 5 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] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21174535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).