methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate

C18H16F3NO4S — CID 24747521

IUPACmethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16F3NO4S/c1-26-17(23)10-15-14-9-13(18(19,20)21)7-8-16(14)27(24,25)22(15)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyJSAKWTKUYBRXKX-HNNXBMFYSA-N
MW399.39 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747521) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747521
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Namemethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16F3NO4S/c1-26-17(23)10-15-14-9-13(18(19,20)21)7-8-16(14)27(24,25)22(15)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyJSAKWTKUYBRXKX-HNNXBMFYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747521) is methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is JSAKWTKUYBRXKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-26-17(23)10-15-14-9-13(18(19,20)21)7-8-16(14)27(24,25)22(15)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 399.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).