2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate

C18H13F2NO5S — CID 71895566

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1c(F)cccc1F)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H13F2NO5S/c19-14-5-3-6-15(20)12(14)8-9-17(22)26-11-10-21-18(23)13-4-1-2-7-16(13)27(21,24)25/h1-9H,10-11H2
InChIKeyORGDQXOPHCCHDX-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.37
Rot. Bonds5

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate (PubChem CID 71895566) has the molecular formula C18H13F2NO5S and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
PubChem CID71895566
Molecular FormulaC18H13F2NO5S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1c(F)cccc1F)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H13F2NO5S/c19-14-5-3-6-15(20)12(14)8-9-17(22)26-11-10-21-18(23)13-4-1-2-7-16(13)27(21,24)25/h1-9H,10-11H2
InChIKeyORGDQXOPHCCHDX-UHFFFAOYSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
CID 7985257
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid
CID 27369184
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate (CID 71895566) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate is O=C(C=Cc1c(F)cccc1F)OCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate?
The InChIKey is ORGDQXOPHCCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO5S/c19-14-5-3-6-15(20)12(14)8-9-17(22)26-11-10-21-18(23)13-4-1-2-7-16(13)27(21,24)25/h1-9H,10-11H2.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate has a molecular weight of 393.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 71895566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).