6-methyl-4-nitro-1,3-benzothiazol-2-amine

C8H7N3O2S — CID 3147230

IUPAC6-methyl-4-nitro-1,3-benzothiazol-2-amine
SMILESCc1cc([N+](=O)[O-])c2nc(N)sc2c1
InChIInChI=1S/C8H7N3O2S/c1-4-2-5(11(12)13)7-6(3-4)14-8(9)10-7/h2-3H,1H3,(H2,9,10)
InChIKeyRCBABQGURHXXTH-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.10
Rot. Bonds1

About 6-methyl-4-nitro-1,3-benzothiazol-2-amine

6-methyl-4-nitro-1,3-benzothiazol-2-amine (PubChem CID 3147230) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 6-methyl-4-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methyl-4-nitro-1,3-benzothiazol-2-amine
PubChem CID3147230
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name6-methyl-4-nitro-1,3-benzothiazol-2-amine
SMILESCc1cc([N+](=O)[O-])c2nc(N)sc2c1
InChIInChI=1S/C8H7N3O2S/c1-4-2-5(11(12)13)7-6(3-4)14-8(9)10-7/h2-3H,1H3,(H2,9,10)
InChIKeyRCBABQGURHXXTH-UHFFFAOYSA-N
XLogP2.10
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.10
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 6-methyl-4-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methyl-4-nitro-1,3-benzothiazol-2-amine (CID 3147230) is 6-methyl-4-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methyl-4-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methyl-4-nitro-1,3-benzothiazol-2-amine is Cc1cc([N+](=O)[O-])c2nc(N)sc2c1.
What is the InChIKey of 6-methyl-4-nitro-1,3-benzothiazol-2-amine?
The InChIKey is RCBABQGURHXXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-4-2-5(11(12)13)7-6(3-4)14-8(9)10-7/h2-3H,1H3,(H2,9,10).
What are the key properties of 6-methyl-4-nitro-1,3-benzothiazol-2-amine?
6-methyl-4-nitro-1,3-benzothiazol-2-amine has a molecular weight of 209.23 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3147230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).