methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate

C11H13N3O2S — CID 43450468

IUPACmethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
SMILESCOC(=O)CNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C11H13N3O2S/c1-6-14-9-4-8(13-5-11(15)16-2)7(12)3-10(9)17-6/h3-4,13H,5,12H2,1-2H3
InChIKeyCTZVIRUKKRDGNH-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate

methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate (PubChem CID 43450468) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
PubChem CID43450468
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
SMILESCOC(=O)CNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C11H13N3O2S/c1-6-14-9-4-8(13-5-11(15)16-2)7(12)3-10(9)17-6/h3-4,13H,5,12H2,1-2H3
InChIKeyCTZVIRUKKRDGNH-UHFFFAOYSA-N
XLogP1.77
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.77
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

2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-tert-butylacetamide
CID 115355967
methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 43617648
2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
CID 106333917
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
CID 115515261
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751
methyl 2-(2-amino-4,5-dimethoxyanilino)acetate
CID 83001432
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 64602603
2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine
CID 107411223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate?
The IUPAC name of methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate (CID 43450468) is methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate?
The canonical SMILES for methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate is COC(=O)CNc1cc2nc(C)sc2cc1N.
What is the InChIKey of methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate?
The InChIKey is CTZVIRUKKRDGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-6-14-9-4-8(13-5-11(15)16-2)7(12)3-10(9)17-6/h3-4,13H,5,12H2,1-2H3.
What are the key properties of methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate?
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate has a molecular weight of 251.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate is sourced from PubChem (CID 43450468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).