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

C19H28FNO4S — CID 24747443

IUPACethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C19H28FNO4S/c1-3-5-6-7-8-9-12-21-17(14-19(22)25-4-2)16-13-15(20)10-11-18(16)26(21,23)24/h10-11,13,17H,3-9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyMEYGMGXRZHESBX-KRWDZBQOSA-N
MW385.50 g/mol
LogP4.18
Rot. Bonds10

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

ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747443) has the molecular formula C19H28FNO4S and a molecular weight of 385.50 g/mol. Its IUPAC name is ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747443
Molecular FormulaC19H28FNO4S
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Nameethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C19H28FNO4S/c1-3-5-6-7-8-9-12-21-17(14-19(22)25-4-2)16-13-15(20)10-11-18(16)26(21,23)24/h10-11,13,17H,3-9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyMEYGMGXRZHESBX-KRWDZBQOSA-N
XLogP4.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747443) is ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is MEYGMGXRZHESBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28FNO4S/c1-3-5-6-7-8-9-12-21-17(14-19(22)25-4-2)16-13-15(20)10-11-18(16)26(21,23)24/h10-11,13,17H,3-9,12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 385.50 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).