2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester

C19H18F3NO4S — CID 24747498

IUPACethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C2=C(C=CC(=C2)C(F)(F)F)S(=O)(=O)N1CC3=CC=CC=C3
InChIInChI=1S/C19H18F3NO4S/c1-2-27-18(24)11-16-15-10-14(19(20,21)22)8-9-17(15)28(25,26)23(16)12-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyAPLBRZILXSYYGY-INIZCTEOSA-N
MW413.40 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester

2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester (PubChem CID 24747498) has the molecular formula C19H18F3NO4S and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Name2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester
PubChem CID24747498
Molecular FormulaC19H18F3NO4S
Molecular Weight413.40 g/mol
Exact Mass413.09
IUPAC Nameethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C2=C(C=CC(=C2)C(F)(F)F)S(=O)(=O)N1CC3=CC=CC=C3
InChIInChI=1S/C19H18F3NO4S/c1-2-27-18(24)11-16-15-10-14(19(20,21)22)8-9-17(15)28(25,26)23(16)12-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyAPLBRZILXSYYGY-INIZCTEOSA-N
XLogP3.20
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity655

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester?
The IUPAC name of 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester (CID 24747498) is ethyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester?
The canonical SMILES for 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester is CCOC(=O)C[C@H]1C2=C(C=CC(=C2)C(F)(F)F)S(=O)(=O)N1CC3=CC=CC=C3.
What is the InChIKey of 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester?
The InChIKey is APLBRZILXSYYGY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-2-27-18(24)11-16-15-10-14(19(20,21)22)8-9-17(15)28(25,26)23(16)12-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester?
2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester has a molecular weight of 413.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester is sourced from PubChem (CID 24747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).