methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate

C18H14N4O3S2 — CID 982883

IUPACmethyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C18H14N4O3S2/c1-25-16(24)11-6-8-12(9-7-11)19-15(23)10-26-17-20-21-18-22(17)13-4-2-3-5-14(13)27-18/h2-9H,10H2,1H3,(H,19,23)
InChIKeyZOJRMPQQBNLCPO-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.46
Rot. Bonds5

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

methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 982883) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate
PubChem CID982883
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Namemethyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C18H14N4O3S2/c1-25-16(24)11-6-8-12(9-7-11)19-15(23)10-26-17-20-21-18-22(17)13-4-2-3-5-14(13)27-18/h2-9H,10H2,1H3,(H,19,23)
InChIKeyZOJRMPQQBNLCPO-UHFFFAOYSA-N
XLogP3.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate (CID 982883) is methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is ZOJRMPQQBNLCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-25-16(24)11-6-8-12(9-7-11)19-15(23)10-26-17-20-21-18-22(17)13-4-2-3-5-14(13)27-18/h2-9H,10H2,1H3,(H,19,23).
What are the key properties of methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 398.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 982883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).