methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate

C17H12F3N3O4S — CID 127053139

IUPACmethyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C17H12F3N3O4S/c1-26-14(24)9-2-4-10(5-3-9)21-15(25)23-16-22-12-7-6-11(8-13(12)28-16)27-17(18,19)20/h2-8H,1H3,(H2,21,22,23,25)
InChIKeyQOAGLRZOWZOTON-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.63
Rot. Bonds4

About methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate

methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate (PubChem CID 127053139) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate
PubChem CID127053139
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Namemethyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C17H12F3N3O4S/c1-26-14(24)9-2-4-10(5-3-9)21-15(25)23-16-22-12-7-6-11(8-13(12)28-16)27-17(18,19)20/h2-8H,1H3,(H2,21,22,23,25)
InChIKeyQOAGLRZOWZOTON-UHFFFAOYSA-N
XLogP4.63
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate (CID 127053139) is methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1.
What is the InChIKey of methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate?
The InChIKey is QOAGLRZOWZOTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-26-14(24)9-2-4-10(5-3-9)21-15(25)23-16-22-12-7-6-11(8-13(12)28-16)27-17(18,19)20/h2-8H,1H3,(H2,21,22,23,25).
What are the key properties of methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate?
methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate has a molecular weight of 411.36 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 127053139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).