methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate

C14H19N3O2S — CID 63231298

IUPACmethyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3O2S/c1-8(2)6-11(13(18)19-3)17-14-16-10-5-4-9(15)7-12(10)20-14/h4-5,7-8,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyUTLRBQQFKYIQPZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate

methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate (PubChem CID 63231298) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
PubChem CID63231298
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3O2S/c1-8(2)6-11(13(18)19-3)17-14-16-10-5-4-9(15)7-12(10)20-14/h4-5,7-8,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyUTLRBQQFKYIQPZ-UHFFFAOYSA-N
XLogP2.88
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide
CID 107749094
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
CID 23573216
2-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 63231055
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
CID 43125824
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
CID 61024285
N-(6-amino-1,3-benzothiazol-2-yl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288036
N-(6-amino-1,3-benzothiazol-2-yl)-2-pentan-2-yloxypropanamide
CID 102980709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate (CID 63231298) is methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate?
The InChIKey is UTLRBQQFKYIQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-8(2)6-11(13(18)19-3)17-14-16-10-5-4-9(15)7-12(10)20-14/h4-5,7-8,11H,6,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate?
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate has a molecular weight of 293.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 63231298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).