methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate

C15H20N2O2S2 — CID 63033579

IUPACmethyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C15H20N2O2S2/c1-3-9-16-12(14(18)19-2)8-10-20-15-17-11-6-4-5-7-13(11)21-15/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyHJKLFRMVCWOSCK-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.32
Rot. Bonds8

About methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate

methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate (PubChem CID 63033579) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
PubChem CID63033579
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C15H20N2O2S2/c1-3-9-16-12(14(18)19-2)8-10-20-15-17-11-6-4-5-7-13(11)21-15/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyHJKLFRMVCWOSCK-UHFFFAOYSA-N
XLogP3.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
CID 63034472
methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
CID 75047557
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
CID 23180026
methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
CID 75047660

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate (CID 63033579) is methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate is CCCNC(CCSc1nc2ccccc2s1)C(=O)OC.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate?
The InChIKey is HJKLFRMVCWOSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-3-9-16-12(14(18)19-2)8-10-20-15-17-11-6-4-5-7-13(11)21-15/h4-7,12,16H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate?
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate has a molecular weight of 324.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate is sourced from PubChem (CID 63033579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).