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

C20H11F3N2O3S — CID 23908095

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C20H11F3N2O3S/c21-13-8-14-18(17(23)16(13)22)25-20(29-14)24-15(26)9-28-19(27)12-6-5-10-3-1-2-4-11(10)7-12/h1-8H,9H2,(H,24,25,26)
InChIKeyIGCXOAVEIJTGTG-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.66
Rot. Bonds4

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

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate (PubChem CID 23908095) has the molecular formula C20H11F3N2O3S and a molecular weight of 416.38 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
PubChem CID23908095
Molecular FormulaC20H11F3N2O3S
Molecular Weight416.38 g/mol
Exact Mass416.04
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C20H11F3N2O3S/c21-13-8-14-18(17(23)16(13)22)25-20(29-14)24-15(26)9-28-19(27)12-6-5-10-3-1-2-4-11(10)7-12/h1-8H,9H2,(H,24,25,26)
InChIKeyIGCXOAVEIJTGTG-UHFFFAOYSA-N
XLogP4.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.66
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] 4-phenylbenzoate
CID 23761304
[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] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 23851830
[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] cyclobutanecarboxylate
CID 2391274
[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] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 23966304
[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-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[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] 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,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] naphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate (CID 23908095) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2c1)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] naphthalene-2-carboxylate?
The InChIKey is IGCXOAVEIJTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3S/c21-13-8-14-18(17(23)16(13)22)25-20(29-14)24-15(26)9-28-19(27)12-6-5-10-3-1-2-4-11(10)7-12/h1-8H,9H2,(H,24,25,26).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 4.66, 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] naphthalene-2-carboxylate is sourced from PubChem (CID 23908095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).