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

C8H7N3O3S — CID 815523

IUPAC4-methoxy-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])cc2sc(N)nc12
InChIInChI=1S/C8H7N3O3S/c1-14-5-2-4(11(12)13)3-6-7(5)10-8(9)15-6/h2-3H,1H3,(H2,9,10)
InChIKeyCPKIXPBVHIJAIR-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.80
Rot. Bonds2

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

4-methoxy-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 815523) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 4-methoxy-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methoxy-6-nitro-1,3-benzothiazol-2-amine
PubChem CID815523
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name4-methoxy-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])cc2sc(N)nc12
InChIInChI=1S/C8H7N3O3S/c1-14-5-2-4(11(12)13)3-6-7(5)10-8(9)15-6/h2-3H,1H3,(H2,9,10)
InChIKeyCPKIXPBVHIJAIR-UHFFFAOYSA-N
XLogP1.80
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-methoxy-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methoxy-6-nitro-1,3-benzothiazol-2-amine (CID 815523) is 4-methoxy-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methoxy-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methoxy-6-nitro-1,3-benzothiazol-2-amine is COc1cc([N+](=O)[O-])cc2sc(N)nc12.
What is the InChIKey of 4-methoxy-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is CPKIXPBVHIJAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c1-14-5-2-4(11(12)13)3-6-7(5)10-8(9)15-6/h2-3H,1H3,(H2,9,10).
What are the key properties of 4-methoxy-6-nitro-1,3-benzothiazol-2-amine?
4-methoxy-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 225.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 815523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).