[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H12F2N2O4S — CID 2596642

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F2N2O4S/c18-17(19)25-12-4-2-11(3-5-12)21-15(22)8-24-16(23)10-1-6-13-14(7-10)26-9-20-13/h1-7,9,17H,8H2,(H,21,22)
InChIKeyCMRSLKQIUDUJOM-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.69
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596642) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596642
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F2N2O4S/c18-17(19)25-12-4-2-11(3-5-12)21-15(22)8-24-16(23)10-1-6-13-14(7-10)26-9-20-13/h1-7,9,17H,8H2,(H,21,22)
InChIKeyCMRSLKQIUDUJOM-UHFFFAOYSA-N
XLogP3.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596642) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is CMRSLKQIUDUJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c18-17(19)25-12-4-2-11(3-5-12)21-15(22)8-24-16(23)10-1-6-13-14(7-10)26-9-20-13/h1-7,9,17H,8H2,(H,21,22).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).