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

C19H26F3NO4S — CID 24747501

IUPACmethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C19H26F3NO4S/c1-3-4-5-6-7-8-11-23-16(13-18(24)27-2)15-12-14(19(20,21)22)9-10-17(15)28(23,25)26/h9-10,12,16H,3-8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyZGBFGBUJYMCPHH-INIZCTEOSA-N
MW421.48 g/mol
LogP4.67
Rot. Bonds9

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

methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747501) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747501
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Namemethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C19H26F3NO4S/c1-3-4-5-6-7-8-11-23-16(13-18(24)27-2)15-12-14(19(20,21)22)9-10-17(15)28(23,25)26/h9-10,12,16H,3-8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyZGBFGBUJYMCPHH-INIZCTEOSA-N
XLogP4.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.67
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 methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747501) is methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is ZGBFGBUJYMCPHH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-3-4-5-6-7-8-11-23-16(13-18(24)27-2)15-12-14(19(20,21)22)9-10-17(15)28(23,25)26/h9-10,12,16H,3-8,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 421.48 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).