ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C13H16N4O3S — CID 106411462

IUPACethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(NCc3ncon3)nc21
InChIInChI=1S/C13H16N4O3S/c1-2-19-12(18)8-4-3-5-9-11(8)16-13(21-9)14-6-10-15-7-20-17-10/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyWLQSEFOBCPPILM-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 106411462) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID106411462
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(NCc3ncon3)nc21
InChIInChI=1S/C13H16N4O3S/c1-2-19-12(18)8-4-3-5-9-11(8)16-13(21-9)14-6-10-15-7-20-17-10/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyWLQSEFOBCPPILM-UHFFFAOYSA-N
XLogP2.12
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 106411462) is ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(NCc3ncon3)nc21.
What is the InChIKey of ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is WLQSEFOBCPPILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-19-12(18)8-4-3-5-9-11(8)16-13(21-9)14-6-10-15-7-20-17-10/h7-8H,2-6H2,1H3,(H,14,16).
What are the key properties of ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 106411462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).