(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C13H14N2O3S2 — CID 2087586

IUPAC(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESNC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S2/c14-11(16)8-18-12(17)6-3-7-19-13-15-9-4-1-2-5-10(9)20-13/h1-2,4-5H,3,6-8H2,(H2,14,16)
InChIKeyBYNIPDMEEGPGIQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.20
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 2087586) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID2087586
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESNC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S2/c14-11(16)8-18-12(17)6-3-7-19-13-15-9-4-1-2-5-10(9)20-13/h1-2,4-5H,3,6-8H2,(H2,14,16)
InChIKeyBYNIPDMEEGPGIQ-UHFFFAOYSA-N
XLogP2.20
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 2087586) is (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is NC(=O)COC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is BYNIPDMEEGPGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c14-11(16)8-18-12(17)6-3-7-19-13-15-9-4-1-2-5-10(9)20-13/h1-2,4-5H,3,6-8H2,(H2,14,16).
What are the key properties of (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 310.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 2087586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).