2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid

C9H6N2O4S — CID 168943168

IUPAC2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H6N2O4S/c1-4-10-6-2-5(9(12)13)7(11(14)15)3-8(6)16-4/h2-3H,1H3,(H,12,13)
InChIKeyRWJTWXWDEYCIMM-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.21
Rot. Bonds2

About 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid

2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid (PubChem CID 168943168) has the molecular formula C9H6N2O4S and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
PubChem CID168943168
Molecular FormulaC9H6N2O4S
Molecular Weight238.22 g/mol
Exact Mass238.00
IUPAC Name2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H6N2O4S/c1-4-10-6-2-5(9(12)13)7(11(14)15)3-8(6)16-4/h2-3H,1H3,(H,12,13)
InChIKeyRWJTWXWDEYCIMM-UHFFFAOYSA-N
XLogP2.21
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid (CID 168943168) is 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is RWJTWXWDEYCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S/c1-4-10-6-2-5(9(12)13)7(11(14)15)3-8(6)16-4/h2-3H,1H3,(H,12,13).
What are the key properties of 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid?
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 238.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 168943168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).