ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate

C12H14N2O2S — CID 66355714

IUPACethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
SMILESCCOC(=O)C(C)Nc1snc2ccccc12
InChIInChI=1S/C12H14N2O2S/c1-3-16-12(15)8(2)13-11-9-6-4-5-7-10(9)14-17-11/h4-8,13H,3H2,1-2H3
InChIKeyXUFUJADLXNUSSR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate

ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate (PubChem CID 66355714) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
PubChem CID66355714
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
SMILESCCOC(=O)C(C)Nc1snc2ccccc12
InChIInChI=1S/C12H14N2O2S/c1-3-16-12(15)8(2)13-11-9-6-4-5-7-10(9)14-17-11/h4-8,13H,3H2,1-2H3
InChIKeyXUFUJADLXNUSSR-UHFFFAOYSA-N
XLogP2.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethoxypropan-2-yl)-2,1-benzothiazol-3-amine
CID 66353606
ethyl 2-[(4-methylquinolin-2-yl)amino]propanoate
CID 102436665
3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine
CID 106357564
N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine
CID 66329031
1-(2,1-benzothiazol-3-ylamino)pentan-2-ol
CID 115622893
N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine
CID 106231779
ethyl 2-[(4-phenylnaphthalen-1-yl)amino]propanoate
CID 171673323
N-(2-methoxypropyl)-2,1-benzothiazol-3-amine
CID 102699127
ethyl 2-(2-acetylanilino)propanoate
CID 67790607
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
methyl 2-[(2-methylquinolin-4-yl)amino]propanoate
CID 43525443
2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide
CID 78942041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate?
The IUPAC name of ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate (CID 66355714) is ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate.
What is the SMILES notation for ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate?
The canonical SMILES for ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate is CCOC(=O)C(C)Nc1snc2ccccc12.
What is the InChIKey of ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate?
The InChIKey is XUFUJADLXNUSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-16-12(15)8(2)13-11-9-6-4-5-7-10(9)14-17-11/h4-8,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate?
ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate has a molecular weight of 250.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate is sourced from PubChem (CID 66355714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).