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

C19H18F3NO4S — CID 24747543

IUPACethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO4S/c1-2-27-18(24)11-16-15-8-3-4-9-17(15)28(25,26)23(16)12-13-6-5-7-14(10-13)19(20,21)22/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyWDHNKTHBDUBGNE-INIZCTEOSA-N
MW413.42 g/mol
LogP3.90
Rot. Bonds5

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

ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747543) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747543
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Nameethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO4S/c1-2-27-18(24)11-16-15-8-3-4-9-17(15)28(25,26)23(16)12-13-6-5-7-14(10-13)19(20,21)22/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyWDHNKTHBDUBGNE-INIZCTEOSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.90
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-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate (CID 24747543) is ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is WDHNKTHBDUBGNE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-2-27-18(24)11-16-15-8-3-4-9-17(15)28(25,26)23(16)12-13-6-5-7-14(10-13)19(20,21)22/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 413.42 g/mol, XLogP of 3.90, 5 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-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).