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

C20H28F3NO4S — CID 24747423

IUPACethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C20H28F3NO4S/c1-3-5-6-7-8-9-12-24-17(14-19(25)28-4-2)16-13-15(20(21,22)23)10-11-18(16)29(24,26)27/h10-11,13,17H,3-9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyIUIUYCYRQWCRBR-KRWDZBQOSA-N
MW435.51 g/mol
LogP5.06
Rot. Bonds10

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

ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747423) has the molecular formula C20H28F3NO4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747423
Molecular FormulaC20H28F3NO4S
Molecular Weight435.51 g/mol
Exact Mass435.17
IUPAC Nameethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C20H28F3NO4S/c1-3-5-6-7-8-9-12-24-17(14-19(25)28-4-2)16-13-15(20(21,22)23)10-11-18(16)29(24,26)27/h10-11,13,17H,3-9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyIUIUYCYRQWCRBR-KRWDZBQOSA-N
XLogP5.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.06
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)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747423) is ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is IUIUYCYRQWCRBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28F3NO4S/c1-3-5-6-7-8-9-12-24-17(14-19(25)28-4-2)16-13-15(20(21,22)23)10-11-18(16)29(24,26)27/h10-11,13,17H,3-9,12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 435.51 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).