methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate

C18H14F3NO2S2 — CID 54520275

IUPACmethyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H14F3NO2S2/c1-24-16(23)8-11-4-2-3-5-12(11)10-25-17-22-14-9-13(18(19,20)21)6-7-15(14)26-17/h2-7,9H,8,10H2,1H3
InChIKeyYPHXGEVESMUJQQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP5.32
Rot. Bonds5

About methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate

methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate (PubChem CID 54520275) has the molecular formula C18H14F3NO2S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
PubChem CID54520275
Molecular FormulaC18H14F3NO2S2
Molecular Weight397.44 g/mol
Exact Mass397.04
IUPAC Namemethyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H14F3NO2S2/c1-24-16(23)8-11-4-2-3-5-12(11)10-25-17-22-14-9-13(18(19,20)21)6-7-15(14)26-17/h2-7,9H,8,10H2,1H3
InChIKeyYPHXGEVESMUJQQ-UHFFFAOYSA-N
XLogP5.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate (CID 54520275) is methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate?
The InChIKey is YPHXGEVESMUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S2/c1-24-16(23)8-11-4-2-3-5-12(11)10-25-17-22-14-9-13(18(19,20)21)6-7-15(14)26-17/h2-7,9H,8,10H2,1H3.
What are the key properties of methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate has a molecular weight of 397.44 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 54520275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).