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

C21H19N5O4S — CID 57399935

IUPACmethyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)c1
InChIInChI=1S/C21H19N5O4S/c1-30-21(29)15-6-4-5-14(9-15)11-25-12-16(23-24-25)10-22-19(27)13-26-20(28)17-7-2-3-8-18(17)31-26/h2-9,12H,10-11,13H2,1H3,(H,22,27)
InChIKeyDCWNZVPZVPYQND-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.81
Rot. Bonds7

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

methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate (PubChem CID 57399935) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate
PubChem CID57399935
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Namemethyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)c1
InChIInChI=1S/C21H19N5O4S/c1-30-21(29)15-6-4-5-14(9-15)11-25-12-16(23-24-25)10-22-19(27)13-26-20(28)17-7-2-3-8-18(17)31-26/h2-9,12H,10-11,13H2,1H3,(H,22,27)
InChIKeyDCWNZVPZVPYQND-UHFFFAOYSA-N
XLogP1.81
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate (CID 57399935) is methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)c1.
What is the InChIKey of methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate?
The InChIKey is DCWNZVPZVPYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-30-21(29)15-6-4-5-14(9-15)11-25-12-16(23-24-25)10-22-19(27)13-26-20(28)17-7-2-3-8-18(17)31-26/h2-9,12H,10-11,13H2,1H3,(H,22,27).
What are the key properties of methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate?
methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate has a molecular weight of 437.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 57399935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).