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

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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).