[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C20H17F3N2O4S — CID 4643082

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c21-20(22,23)29-14-10-8-13(9-11-14)24-17(26)12-28-19(27)7-3-6-18-25-15-4-1-2-5-16(15)30-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,24,26)
InChIKeyNRYNYQYKVXDFHA-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.70
Rot. Bonds8

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 4643082) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID4643082
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c21-20(22,23)29-14-10-8-13(9-11-14)24-17(26)12-28-19(27)7-3-6-18-25-15-4-1-2-5-16(15)30-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,24,26)
InChIKeyNRYNYQYKVXDFHA-UHFFFAOYSA-N
XLogP4.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366725
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896128
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 4643082) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is NRYNYQYKVXDFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c21-20(22,23)29-14-10-8-13(9-11-14)24-17(26)12-28-19(27)7-3-6-18-25-15-4-1-2-5-16(15)30-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,24,26).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 438.43 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 4643082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).