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

C18H18FNO4S — CID 25011212

IUPACethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H18FNO4S/c1-2-24-18(21)11-16-15-10-14(19)8-9-17(15)25(22,23)20(16)12-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyWZFAUUAOZQVDNB-INIZCTEOSA-N
MW363.41 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 25011212) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID25011212
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Nameethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H18FNO4S/c1-2-24-18(21)11-16-15-10-14(19)8-9-17(15)25(22,23)20(16)12-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyWZFAUUAOZQVDNB-INIZCTEOSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747542
methyl 2-[(3S)-5-fluoro-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011327
1-[(3S)-5-fluoro-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011243
1-[(3S)-2-(1-benzylpiperidin-4-yl)-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011245
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204
ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747483
2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011294
2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011298
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
CID 59613929
(3R,4R)-2-benzyl-4,6-dimethyl-3-phenyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 166440237
ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate
CID 125113100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 25011212) is ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is WZFAUUAOZQVDNB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-2-24-18(21)11-16-15-10-14(19)8-9-17(15)25(22,23)20(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 ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 363.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).