ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate

C18H19N3O2S — CID 174464415

IUPACethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2nc(Nc3ccccc3CN)sc2c1
InChIInChI=1S/C18H19N3O2S/c1-2-23-17(22)10-12-7-8-15-16(9-12)24-18(21-15)20-14-6-4-3-5-13(14)11-19/h3-9H,2,10-11,19H2,1H3,(H,20,21)
InChIKeyFMXUIVAWPYYYHL-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate

ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate (PubChem CID 174464415) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate
PubChem CID174464415
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2nc(Nc3ccccc3CN)sc2c1
InChIInChI=1S/C18H19N3O2S/c1-2-23-17(22)10-12-7-8-15-16(9-12)24-18(21-15)20-14-6-4-3-5-13(14)11-19/h3-9H,2,10-11,19H2,1H3,(H,20,21)
InChIKeyFMXUIVAWPYYYHL-UHFFFAOYSA-N
XLogP3.60
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2-ethylphenyl)-1,3-benzothiazole-2,6-diamine
CID 63402819
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
CID 58778884
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate
CID 54342719
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
N-[6-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289824
2-amino-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzamide
CID 115544304
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
ethyl 1-[2-(2-acetamido-1,3-benzothiazol-6-yl)acetyl]piperidine-4-carboxylate
CID 46289648
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate (CID 174464415) is ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate is CCOC(=O)Cc1ccc2nc(Nc3ccccc3CN)sc2c1.
What is the InChIKey of ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate?
The InChIKey is FMXUIVAWPYYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-23-17(22)10-12-7-8-15-16(9-12)24-18(21-15)20-14-6-4-3-5-13(14)11-19/h3-9H,2,10-11,19H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate?
ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate has a molecular weight of 341.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate is sourced from PubChem (CID 174464415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).