1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

C23H34F3NO3S — CID 24747399

IUPAC1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C23H34F3NO3S/c1-3-4-5-6-7-8-9-10-11-12-15-27-21(16-18(2)28)20-17-19(23(24,25)26)13-14-22(20)31(27,29)30/h13-14,17,21H,3-12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyYOPNFFRLBZGZMS-NRFANRHFSA-N
MW461.59 g/mol
LogP6.65
Rot. Bonds13

About 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747399) has the molecular formula C23H34F3NO3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747399
Molecular FormulaC23H34F3NO3S
Molecular Weight461.59 g/mol
Exact Mass461.22
IUPAC Name1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C23H34F3NO3S/c1-3-4-5-6-7-8-9-10-11-12-15-27-21(16-18(2)28)20-17-19(23(24,25)26)13-14-22(20)31(27,29)30/h13-14,17,21H,3-12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyYOPNFFRLBZGZMS-NRFANRHFSA-N
XLogP6.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
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 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747399) is 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is YOPNFFRLBZGZMS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H34F3NO3S/c1-3-4-5-6-7-8-9-10-11-12-15-27-21(16-18(2)28)20-17-19(23(24,25)26)13-14-22(20)31(27,29)30/h13-14,17,21H,3-12,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 461.59 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).