methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate

C17H13N3O2S2 — CID 51140562

IUPACmethyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C17H13N3O2S2/c1-22-15(21)12-6-4-5-11(9-12)10-23-16-18-19-17-20(16)13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3
InChIKeyPOMXXNLHYGJXRY-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.02
Rot. Bonds4

About methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate

methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate (PubChem CID 51140562) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
PubChem CID51140562
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Namemethyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C17H13N3O2S2/c1-22-15(21)12-6-4-5-11(9-12)10-23-16-18-19-17-20(16)13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3
InChIKeyPOMXXNLHYGJXRY-UHFFFAOYSA-N
XLogP4.02
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
N,N-dimethyl-3-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide
CID 31083542
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934

Frequently Asked Questions

What is the IUPAC name of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate (CID 51140562) is methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate is COC(=O)c1cccc(CSc2nnc3sc4ccccc4n23)c1.
What is the InChIKey of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate?
The InChIKey is POMXXNLHYGJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-22-15(21)12-6-4-5-11(9-12)10-23-16-18-19-17-20(16)13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3.
What are the key properties of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate?
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate has a molecular weight of 355.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 51140562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).