6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid

C10H10N2O2S — CID 167472743

IUPAC6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)c(N)c(C)c2s1
InChIInChI=1S/C10H10N2O2S/c1-4-8(11)6(10(13)14)3-7-9(4)15-5(2)12-7/h3H,11H2,1-2H3,(H,13,14)
InChIKeyXNDUMMVRCPUDFZ-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.19
Rot. Bonds1

About 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid

6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid (PubChem CID 167472743) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid
PubChem CID167472743
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)c(N)c(C)c2s1
InChIInChI=1S/C10H10N2O2S/c1-4-8(11)6(10(13)14)3-7-9(4)15-5(2)12-7/h3H,11H2,1-2H3,(H,13,14)
InChIKeyXNDUMMVRCPUDFZ-UHFFFAOYSA-N
XLogP2.19
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trimethyl-1,3-benzothiazole-7-carboxylic acid
CID 84686762
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid
CID 84675176
5-bromo-2-methyl-1,3-benzothiazol-7-ol
CID 118386441
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
phenazine-2,3,7,8-tetracarboxylic acid
CID 22152551
2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid
CID 84686763
6-hydroxy-2-methyl-1,3-benzothiazole-4-carboxylic acid
CID 84676680
2-amino-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 151763144
ethyl 2-methyl-1,3-benzothiazole-7-carboxylate
CID 135397113
2-amino-5-chloro-3-iodo-4-methylbenzoic acid
CID 87269500
2-amino-5-bromo-3-chloro-4-methylbenzoic acid
CID 122552787

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid (CID 167472743) is 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)c(N)c(C)c2s1.
What is the InChIKey of 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is XNDUMMVRCPUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-4-8(11)6(10(13)14)3-7-9(4)15-5(2)12-7/h3H,11H2,1-2H3,(H,13,14).
What are the key properties of 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid?
6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 222.27 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 167472743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).