dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate

C21H16F3NO5S — CID 16731646

IUPACdimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3S[C@H]2O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO5S/c1-28-18(26)15-16(19(27)29-2)25-13-5-3-4-6-14(13)31-20(25)30-17(15)11-7-9-12(10-8-11)21(22,23)24/h3-10,17,20H,1-2H3/t17-,20-/m1/s1
InChIKeyRAUHEZMVOFDBCD-YLJYHZDGSA-N
MW451.42 g/mol
LogP4.27
Rot. Bonds3

About dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate

dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate (PubChem CID 16731646) has the molecular formula C21H16F3NO5S and a molecular weight of 451.42 g/mol. Its IUPAC name is dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
PubChem CID16731646
Molecular FormulaC21H16F3NO5S
Molecular Weight451.42 g/mol
Exact Mass451.07
IUPAC Namedimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3S[C@H]2O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO5S/c1-28-18(26)15-16(19(27)29-2)25-13-5-3-4-6-14(13)31-20(25)30-17(15)11-7-9-12(10-8-11)21(22,23)24/h3-10,17,20H,1-2H3/t17-,20-/m1/s1
InChIKeyRAUHEZMVOFDBCD-YLJYHZDGSA-N
XLogP4.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate (CID 16731646) is dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3S[C@H]2O[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
The InChIKey is RAUHEZMVOFDBCD-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H16F3NO5S/c1-28-18(26)15-16(19(27)29-2)25-13-5-3-4-6-14(13)31-20(25)30-17(15)11-7-9-12(10-8-11)21(22,23)24/h3-10,17,20H,1-2H3/t17-,20-/m1/s1.
What are the key properties of dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate has a molecular weight of 451.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate is sourced from PubChem (CID 16731646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).