ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate

C12H14N2O2S — CID 57195430

IUPACethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate
SMILES[2H]c1nc2ccc(N[C@@H](C)C(=O)OCC)cc2s1
InChIInChI=1S/C12H14N2O2S/c1-3-16-12(15)8(2)14-9-4-5-10-11(6-9)17-7-13-10/h4-8,14H,3H2,1-2H3/t8-/m0/s1/i7D
InChIKeyJLYXVYHMDHJJHE-IAUKNJRDSA-N
MW251.33 g/mol
LogP2.66
Rot. Bonds4

About ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate

ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate (PubChem CID 57195430) has the molecular formula C12H14N2O2S and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate
PubChem CID57195430
Molecular FormulaC12H14N2O2S
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Nameethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate
SMILES[2H]c1nc2ccc(N[C@@H](C)C(=O)OCC)cc2s1
InChIInChI=1S/C12H14N2O2S/c1-3-16-12(15)8(2)14-9-4-5-10-11(6-9)17-7-13-10/h4-8,14H,3H2,1-2H3/t8-/m0/s1/i7D
InChIKeyJLYXVYHMDHJJHE-IAUKNJRDSA-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 ≤ 500251.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-chloro-4-pyridinyl)amino]propanoate
CID 102824081
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
ethyl 2-[(2-cyano-4-pyridinyl)amino]propanoate
CID 62925360
ethyl 2-(3-amino-4-sulfamoylanilino)propanoate
CID 79466894
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
CID 95579019
ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
CID 95628149
N-[1-(4-ethoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107803950
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
CID 68784217

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate (CID 57195430) is ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate is [2H]c1nc2ccc(N[C@@H](C)C(=O)OCC)cc2s1.
What is the InChIKey of ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate?
The InChIKey is JLYXVYHMDHJJHE-IAUKNJRDSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-16-12(15)8(2)14-9-4-5-10-11(6-9)17-7-13-10/h4-8,14H,3H2,1-2H3/t8-/m0/s1/i7D.
What are the key properties of ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate?
ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate has a molecular weight of 251.33 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 (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate is sourced from PubChem (CID 57195430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).