[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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Related Compounds

2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide
CID 91716
2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
N-[1-(6-Fluoro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 86085348
(2-Amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2087586
[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107154
Ethyl [(6-amino-1,3-benzothiazol-2-yl)thio]acetate
CID 743902
1,3-Benzothiazol-2-ylmethyl acetate
CID 2304534
(6-Acetylamino-benzothiazol-2-ylsulfanyl)-acetic acid methyl ester
CID 644460
2-(Benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 648089

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).