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

C23H34F3NO4S — CID 24747538

IUPACmethyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C23H34F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-15-27-20(17-22(28)31-2)19-16-18(23(24,25)26)13-14-21(19)32(27,29)30/h13-14,16,20H,3-12,15,17H2,1-2H3/t20-/m0/s1
InChIKeyJNYHTSXLLUBQIG-FQEVSTJZSA-N
MW477.59 g/mol
LogP6.23
Rot. Bonds13

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

methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747538) has the molecular formula C23H34F3NO4S and a molecular weight of 477.59 g/mol. Its IUPAC name is methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747538
Molecular FormulaC23H34F3NO4S
Molecular Weight477.59 g/mol
Exact Mass477.22
IUPAC Namemethyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C23H34F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-15-27-20(17-22(28)31-2)19-16-18(23(24,25)26)13-14-21(19)32(27,29)30/h13-14,16,20H,3-12,15,17H2,1-2H3/t20-/m0/s1
InChIKeyJNYHTSXLLUBQIG-FQEVSTJZSA-N
XLogP6.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.23
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-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747538) is methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is JNYHTSXLLUBQIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-15-27-20(17-22(28)31-2)19-16-18(23(24,25)26)13-14-21(19)32(27,29)30/h13-14,16,20H,3-12,15,17H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 477.59 g/mol, XLogP of 6.23, 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-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).