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

C17H22FNO4S — CID 24747527

IUPACethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C17H22FNO4S/c1-2-23-17(20)11-15-14-10-12(18)8-9-16(14)24(21,22)19(15)13-6-4-3-5-7-13/h8-10,13,15H,2-7,11H2,1H3/t15-/m0/s1
InChIKeyMUFMKNWFIPVOLJ-HNNXBMFYSA-N
MW355.43 g/mol
LogP3.16
Rot. Bonds4

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

ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747527) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747527
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Nameethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C17H22FNO4S/c1-2-23-17(20)11-15-14-10-12(18)8-9-16(14)24(21,22)19(15)13-6-4-3-5-7-13/h8-10,13,15H,2-7,11H2,1H3/t15-/m0/s1
InChIKeyMUFMKNWFIPVOLJ-HNNXBMFYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.16
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-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747527) is ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1.
What is the InChIKey of ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is MUFMKNWFIPVOLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-2-23-17(20)11-15-14-10-12(18)8-9-16(14)24(21,22)19(15)13-6-4-3-5-7-13/h8-10,13,15H,2-7,11H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 355.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).