[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C21H13F3N2O3S2 — CID 2397736

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H13F3N2O3S2/c22-21(23,24)12-5-1-2-6-13(12)25-18(27)11-29-20(28)17-10-9-16(30-17)19-26-14-7-3-4-8-15(14)31-19/h1-10H,11H2,(H,25,27)
InChIKeyLJUUOASQEVDPSD-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.84
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2397736) has the molecular formula C21H13F3N2O3S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2397736
Molecular FormulaC21H13F3N2O3S2
Molecular Weight462.47 g/mol
Exact Mass462.03
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H13F3N2O3S2/c22-21(23,24)12-5-1-2-6-13(12)25-18(27)11-29-20(28)17-10-9-16(30-17)19-26-14-7-3-4-8-15(14)31-19/h1-10H,11H2,(H,25,27)
InChIKeyLJUUOASQEVDPSD-UHFFFAOYSA-N
XLogP5.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide
CID 4849926
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2397736) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is LJUUOASQEVDPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3S2/c22-21(23,24)12-5-1-2-6-13(12)25-18(27)11-29-20(28)17-10-9-16(30-17)19-26-14-7-3-4-8-15(14)31-19/h1-10H,11H2,(H,25,27).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2397736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).