methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate

C11H12N2O2S — CID 6991162

IUPACmethyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)[C@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C11H12N2O2S/c1-7(10(14)15-2)12-11-13-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyVQAJTLVVHHOXGQ-ZETCQYMHSA-N
MW236.30 g/mol
LogP2.27
Rot. Bonds3

About methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate

methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 6991162) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
PubChem CID6991162
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)[C@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C11H12N2O2S/c1-7(10(14)15-2)12-11-13-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyVQAJTLVVHHOXGQ-ZETCQYMHSA-N
XLogP2.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 94820943
methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
CID 75047557
methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
CID 75047660
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate (CID 6991162) is methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate is COC(=O)[C@H](C)Nc1nc2ccccc2s1.
What is the InChIKey of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is VQAJTLVVHHOXGQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(10(14)15-2)12-11-13-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate?
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 236.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 6991162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).