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

C13H14N2O3S — CID 2417639

IUPAC(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate
SMILESNC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S/c14-11(16)8-18-13(17)7-3-6-12-15-9-4-1-2-5-10(9)19-12/h1-2,4-5H,3,6-8H2,(H2,14,16)
InChIKeyCOGSJLZGDRTELN-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.65
Rot. Bonds6

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

(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2417639) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2417639
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate
SMILESNC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S/c14-11(16)8-18-13(17)7-3-6-12-15-9-4-1-2-5-10(9)19-12/h1-2,4-5H,3,6-8H2,(H2,14,16)
InChIKeyCOGSJLZGDRTELN-UHFFFAOYSA-N
XLogP1.65
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate (CID 2417639) is (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate is NC(=O)COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is COGSJLZGDRTELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-11(16)8-18-13(17)7-3-6-12-15-9-4-1-2-5-10(9)19-12/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-yl)butanoate?
(2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 278.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2417639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).