methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate

C14H17N3O4S — CID 146371311

IUPACmethyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate
SMILESCOC(=O)c1cc2nsnc2cc1OCCN1CCOCC1
InChIInChI=1S/C14H17N3O4S/c1-19-14(18)10-8-11-12(16-22-15-11)9-13(10)21-7-4-17-2-5-20-6-3-17/h8-9H,2-7H2,1H3
InChIKeyLKNHABIINXHWDI-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.19
Rot. Bonds5

About methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate

methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate (PubChem CID 146371311) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate
PubChem CID146371311
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate
SMILESCOC(=O)c1cc2nsnc2cc1OCCN1CCOCC1
InChIInChI=1S/C14H17N3O4S/c1-19-14(18)10-8-11-12(16-22-15-11)9-13(10)21-7-4-17-2-5-20-6-3-17/h8-9H,2-7H2,1H3
InChIKeyLKNHABIINXHWDI-UHFFFAOYSA-N
XLogP1.19
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate?
The IUPAC name of methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate (CID 146371311) is methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate.
What is the SMILES notation for methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate?
The canonical SMILES for methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate is COC(=O)c1cc2nsnc2cc1OCCN1CCOCC1.
What is the InChIKey of methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate?
The InChIKey is LKNHABIINXHWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-19-14(18)10-8-11-12(16-22-15-11)9-13(10)21-7-4-17-2-5-20-6-3-17/h8-9H,2-7H2,1H3.
What are the key properties of methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate?
methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate is sourced from PubChem (CID 146371311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).