2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid

C18H24F3NO4S — CID 24747569

IUPAC2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCCCCCCCCN1[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C18H24F3NO4S/c1-2-3-4-5-6-7-10-22-15(12-17(23)24)14-9-8-13(18(19,20)21)11-16(14)27(22,25)26/h8-9,11,15H,2-7,10,12H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyZYNYCSWTGIFWKA-HNNXBMFYSA-N
MW407.45 g/mol
LogP4.59
Rot. Bonds9

About 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747569) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747569
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Name2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCCCCCCCCN1[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C18H24F3NO4S/c1-2-3-4-5-6-7-10-22-15(12-17(23)24)14-9-8-13(18(19,20)21)11-16(14)27(22,25)26/h8-9,11,15H,2-7,10,12H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyZYNYCSWTGIFWKA-HNNXBMFYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747423
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747446
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747532
2-[(3S)-1,1-diketo-2-[3-(trifluoromethyl)benzyl]-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester
CID 24747543
ethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747552
ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747553
methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
CID 25011448
2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid
CID 16746535
ethyl 2-[(3S)-2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747379
2-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747380
2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747384

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747569) is 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2S1(=O)=O.
What is the InChIKey of 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is ZYNYCSWTGIFWKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-2-3-4-5-6-7-10-22-15(12-17(23)24)14-9-8-13(18(19,20)21)11-16(14)27(22,25)26/h8-9,11,15H,2-7,10,12H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 407.45 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).