methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate

C17H14F3NO4S — CID 68778842

IUPACmethyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)CC1c2cccc(C(F)(F)F)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C17H14F3NO4S/c1-25-15(22)10-14-12-8-5-9-13(17(18,19)20)16(12)26(23,24)21(14)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3
InChIKeySIEWAYSXFQQHPR-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.52
Rot. Bonds3

About methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 68778842) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID68778842
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Namemethyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)CC1c2cccc(C(F)(F)F)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C17H14F3NO4S/c1-25-15(22)10-14-12-8-5-9-13(17(18,19)20)16(12)26(23,24)21(14)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3
InChIKeySIEWAYSXFQQHPR-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 68778842) is methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)CC1c2cccc(C(F)(F)F)c2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is SIEWAYSXFQQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c1-25-15(22)10-14-12-8-5-9-13(17(18,19)20)16(12)26(23,24)21(14)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3.
What are the key properties of methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 385.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 68778842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).