ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate

C16H20F3NO4S — CID 24747553

IUPACethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C(C)(C)C
InChIInChI=1S/C16H20F3NO4S/c1-5-24-14(21)9-12-11-7-6-10(16(17,18)19)8-13(11)25(22,23)20(12)15(2,3)4/h6-8,12H,5,9H2,1-4H3/t12-/m0/s1
InChIKeyZJPZPKRTENAALD-LBPRGKRZSA-N
MW379.40 g/mol
LogP3.50
Rot. Bonds3

About ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate

ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747553) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747553
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Nameethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C(C)(C)C
InChIInChI=1S/C16H20F3NO4S/c1-5-24-14(21)9-12-11-7-6-10(16(17,18)19)8-13(11)25(22,23)20(12)15(2,3)4/h6-8,12H,5,9H2,1-4H3/t12-/m0/s1
InChIKeyZJPZPKRTENAALD-LBPRGKRZSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747553) is ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C(C)(C)C.
What is the InChIKey of ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is ZJPZPKRTENAALD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-5-24-14(21)9-12-11-7-6-10(16(17,18)19)8-13(11)25(22,23)20(12)15(2,3)4/h6-8,12H,5,9H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 379.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).