tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate

C18H21N5O4S — CID 57391235

IUPACtert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1
InChIInChI=1S/C18H21N5O4S/c1-18(2,3)27-16(25)11-22-9-12(20-21-22)8-19-15(24)10-23-17(26)13-6-4-5-7-14(13)28-23/h4-7,9H,8,10-11H2,1-3H3,(H,19,24)
InChIKeyXJKDXWPAFLXBMT-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.31
Rot. Bonds6

About tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate

tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 57391235) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
PubChem CID57391235
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Nametert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1
InChIInChI=1S/C18H21N5O4S/c1-18(2,3)27-16(25)11-22-9-12(20-21-22)8-19-15(24)10-23-17(26)13-6-4-5-7-14(13)28-23/h4-7,9H,8,10-11H2,1-3H3,(H,19,24)
InChIKeyXJKDXWPAFLXBMT-UHFFFAOYSA-N
XLogP1.31
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate (CID 57391235) is tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1.
What is the InChIKey of tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is XJKDXWPAFLXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-18(2,3)27-16(25)11-22-9-12(20-21-22)8-19-15(24)10-23-17(26)13-6-4-5-7-14(13)28-23/h4-7,9H,8,10-11H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 403.46 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 57391235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).