2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C21H32FNO4S — CID 24747532

IUPAC2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C21H32FNO4S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(16-21(24)25)18-15-17(22)12-13-20(18)28(23,26)27/h12-13,15,19H,2-11,14,16H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyGRHBHZZFPXTTBH-IBGZPJMESA-N
MW413.56 g/mol
LogP5.27
Rot. Bonds13

About 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747532) has the molecular formula C21H32FNO4S and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747532
Molecular FormulaC21H32FNO4S
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Name2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C21H32FNO4S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(16-21(24)25)18-15-17(22)12-13-20(18)28(23,26)27/h12-13,15,19H,2-11,14,16H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyGRHBHZZFPXTTBH-IBGZPJMESA-N
XLogP5.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747532) is 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is GRHBHZZFPXTTBH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32FNO4S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(16-21(24)25)18-15-17(22)12-13-20(18)28(23,26)27/h12-13,15,19H,2-11,14,16H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 413.56 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).