ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate

C15H20N2O2S — CID 82548458

IUPACethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
SMILESCCCNc1nc2ccc(CCC(=O)OCC)cc2s1
InChIInChI=1S/C15H20N2O2S/c1-3-9-16-15-17-12-7-5-11(10-13(12)20-15)6-8-14(18)19-4-2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,17)
InChIKeyZIJTUKIYLFVXDP-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.61
Rot. Bonds7

About ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate

ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate (PubChem CID 82548458) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
PubChem CID82548458
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nameethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
SMILESCCCNc1nc2ccc(CCC(=O)OCC)cc2s1
InChIInChI=1S/C15H20N2O2S/c1-3-9-16-15-17-12-7-5-11(10-13(12)20-15)6-8-14(18)19-4-2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,17)
InChIKeyZIJTUKIYLFVXDP-UHFFFAOYSA-N
XLogP3.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
CID 82549183
N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 169298591
3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
CID 82548532
N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289506
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate
CID 174464415
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
6-ethylsulfanyl-N-propyl-1,3-benzothiazol-2-amine
CID 82548843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate?
The IUPAC name of ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate (CID 82548458) is ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate is CCCNc1nc2ccc(CCC(=O)OCC)cc2s1.
What is the InChIKey of ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate?
The InChIKey is ZIJTUKIYLFVXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-9-16-15-17-12-7-5-11(10-13(12)20-15)6-8-14(18)19-4-2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate?
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate has a molecular weight of 292.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate is sourced from PubChem (CID 82548458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).