[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate

C17H11F3N2O4S — CID 2597009

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)26-12-4-2-11(3-5-12)22-15(23)8-25-16(24)10-1-6-13-14(7-10)27-9-21-13/h1-7,9H,8H2,(H,22,23)
InChIKeyMEQRJRXVWHIQOK-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.99
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597009) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597009
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)26-12-4-2-11(3-5-12)22-15(23)8-25-16(24)10-1-6-13-14(7-10)27-9-21-13/h1-7,9H,8H2,(H,22,23)
InChIKeyMEQRJRXVWHIQOK-UHFFFAOYSA-N
XLogP3.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate (CID 2597009) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is MEQRJRXVWHIQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c18-17(19,20)26-12-4-2-11(3-5-12)22-15(23)8-25-16(24)10-1-6-13-14(7-10)27-9-21-13/h1-7,9H,8H2,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 396.35 g/mol, XLogP of 3.99, 5 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] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).