methyl 3-amino-1,2-benzothiazole-5-carboxylate

C9H8N2O2S — CID 84675998

IUPACmethyl 3-amino-1,2-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2snc(N)c2c1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)5-2-3-7-6(4-5)8(10)11-14-7/h2-4H,1H3,(H2,10,11)
InChIKeyVCZQVYATVPPYIU-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.67
Rot. Bonds1

About methyl 3-amino-1,2-benzothiazole-5-carboxylate

methyl 3-amino-1,2-benzothiazole-5-carboxylate (PubChem CID 84675998) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl 3-amino-1,2-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1,2-benzothiazole-5-carboxylate
PubChem CID84675998
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namemethyl 3-amino-1,2-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2snc(N)c2c1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)5-2-3-7-6(4-5)8(10)11-14-7/h2-4H,1H3,(H2,10,11)
InChIKeyVCZQVYATVPPYIU-UHFFFAOYSA-N
XLogP1.67
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1,2-benzothiazole-5-carboxylate?
The IUPAC name of methyl 3-amino-1,2-benzothiazole-5-carboxylate (CID 84675998) is methyl 3-amino-1,2-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 3-amino-1,2-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 3-amino-1,2-benzothiazole-5-carboxylate is COC(=O)c1ccc2snc(N)c2c1.
What is the InChIKey of methyl 3-amino-1,2-benzothiazole-5-carboxylate?
The InChIKey is VCZQVYATVPPYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-13-9(12)5-2-3-7-6(4-5)8(10)11-14-7/h2-4H,1H3,(H2,10,11).
What are the key properties of methyl 3-amino-1,2-benzothiazole-5-carboxylate?
methyl 3-amino-1,2-benzothiazole-5-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1,2-benzothiazole-5-carboxylate is sourced from PubChem (CID 84675998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).