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

C18H16F3NO4S — CID 24747362

IUPACethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C18H16F3NO4S/c1-2-26-17(23)11-15-14-9-8-12(18(19,20)21)10-16(14)27(24,25)22(15)13-6-4-3-5-7-13/h3-10,15H,2,11H2,1H3/t15-/m0/s1
InChIKeyUWXJTYPXGIXGDA-HNNXBMFYSA-N
MW399.39 g/mol
LogP3.91
Rot. Bonds4

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

ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747362) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747362
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Nameethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C18H16F3NO4S/c1-2-26-17(23)11-15-14-9-8-12(18(19,20)21)10-16(14)27(24,25)22(15)13-6-4-3-5-7-13/h3-10,15H,2,11H2,1H3/t15-/m0/s1
InChIKeyUWXJTYPXGIXGDA-HNNXBMFYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747362) is ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is UWXJTYPXGIXGDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-2-26-17(23)11-15-14-9-8-12(18(19,20)21)10-16(14)27(24,25)22(15)13-6-4-3-5-7-13/h3-10,15H,2,11H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 399.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).