methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate

C14H16N2O3S2 — CID 75047557

IUPACmethyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
SMILESCOC(=O)C(CCSC(C)=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-9(17)20-8-7-11(13(18)19-2)16-14-15-10-5-3-4-6-12(10)21-14/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyMJHVZKRTFBPZRR-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate

methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate (PubChem CID 75047557) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
PubChem CID75047557
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
SMILESCOC(=O)C(CCSC(C)=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-9(17)20-8-7-11(13(18)19-2)16-14-15-10-5-3-4-6-12(10)21-14/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyMJHVZKRTFBPZRR-UHFFFAOYSA-N
XLogP2.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
CID 75047660
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
CID 81078689
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
CID 63231298
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate?
The IUPAC name of methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate (CID 75047557) is methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate?
The canonical SMILES for methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate is COC(=O)C(CCSC(C)=O)Nc1nc2ccccc2s1.
What is the InChIKey of methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate?
The InChIKey is MJHVZKRTFBPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-9(17)20-8-7-11(13(18)19-2)16-14-15-10-5-3-4-6-12(10)21-14/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate?
methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate has a molecular weight of 324.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate is sourced from PubChem (CID 75047557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).