methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate

C9H9N3O2S — CID 84725218

IUPACmethyl 2,6-diamino-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(N)sc2cc1N
InChIInChI=1S/C9H9N3O2S/c1-14-8(13)4-2-6-7(3-5(4)10)15-9(11)12-6/h2-3H,10H2,1H3,(H2,11,12)
InChIKeyZGCLVXLFZCQFAY-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.25
Rot. Bonds1

About methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate

methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate (PubChem CID 84725218) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-diamino-1,3-benzothiazole-5-carboxylate
PubChem CID84725218
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl 2,6-diamino-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(N)sc2cc1N
InChIInChI=1S/C9H9N3O2S/c1-14-8(13)4-2-6-7(3-5(4)10)15-9(11)12-6/h2-3H,10H2,1H3,(H2,11,12)
InChIKeyZGCLVXLFZCQFAY-UHFFFAOYSA-N
XLogP1.25
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.25
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

methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
CID 84728269
methyl 2-amino-5-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849978
methyl 2-amino-5-methyl-1,3-benzothiazole-7-carboxylate
CID 130063207
methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate
CID 155146767
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
methyl 6-amino-1-methylbenzimidazole-5-carboxylate
CID 131279074
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
2-amino-1,3-benzothiazole-5,6-diol
CID 13158929
methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
CID 171864257

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate (CID 84725218) is methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate is COC(=O)c1cc2nc(N)sc2cc1N.
What is the InChIKey of methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate?
The InChIKey is ZGCLVXLFZCQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-14-8(13)4-2-6-7(3-5(4)10)15-9(11)12-6/h2-3H,10H2,1H3,(H2,11,12).
What are the key properties of methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate?
methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 84725218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).