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

C22H34FNO4S — CID 24747430

IUPACmethyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C22H34FNO4S/c1-3-4-5-6-7-8-9-10-11-12-15-24-20(17-22(25)28-2)19-16-18(23)13-14-21(19)29(24,26)27/h13-14,16,20H,3-12,15,17H2,1-2H3/t20-/m0/s1
InChIKeyGUNHTFDKRSISDZ-FQEVSTJZSA-N
MW427.58 g/mol
LogP5.36
Rot. Bonds13

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

methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747430) has the molecular formula C22H34FNO4S and a molecular weight of 427.58 g/mol. Its IUPAC name is methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747430
Molecular FormulaC22H34FNO4S
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Namemethyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C22H34FNO4S/c1-3-4-5-6-7-8-9-10-11-12-15-24-20(17-22(25)28-2)19-16-18(23)13-14-21(19)29(24,26)27/h13-14,16,20H,3-12,15,17H2,1-2H3/t20-/m0/s1
InChIKeyGUNHTFDKRSISDZ-FQEVSTJZSA-N
XLogP5.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.36
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-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747430) is methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is GUNHTFDKRSISDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34FNO4S/c1-3-4-5-6-7-8-9-10-11-12-15-24-20(17-22(25)28-2)19-16-18(23)13-14-21(19)29(24,26)27/h13-14,16,20H,3-12,15,17H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 427.58 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).