[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate

C15H18N2O4S2 — CID 2496606

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
SMILESCOCCNC(=O)COC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O4S2/c1-20-7-6-16-13(18)8-21-15(19)10-22-9-14-17-11-4-2-3-5-12(11)23-14/h2-5H,6-10H2,1H3,(H,16,18)
InChIKeyFIANYCRVTUCHBM-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.84
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate

[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate (PubChem CID 2496606) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
PubChem CID2496606
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
SMILESCOCCNC(=O)COC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O4S2/c1-20-7-6-16-13(18)8-21-15(19)10-22-9-14-17-11-4-2-3-5-12(11)23-14/h2-5H,6-10H2,1H3,(H,16,18)
InChIKeyFIANYCRVTUCHBM-UHFFFAOYSA-N
XLogP1.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate (CID 2496606) is [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate is COCCNC(=O)COC(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate?
The InChIKey is FIANYCRVTUCHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-20-7-6-16-13(18)8-21-15(19)10-22-9-14-17-11-4-2-3-5-12(11)23-14/h2-5H,6-10H2,1H3,(H,16,18).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate?
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate has a molecular weight of 354.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 2496606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).