2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine

C13H13N5O2S — CID 63295749

IUPAC2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCc3nccn3C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H13N5O2S/c1-8-16-10-5-9(11(18(19)20)6-12(10)21-8)15-7-13-14-3-4-17(13)2/h3-6,15H,7H2,1-2H3
InChIKeyIGSZHYFBAKCOTI-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine

2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine (PubChem CID 63295749) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
PubChem CID63295749
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCc3nccn3C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H13N5O2S/c1-8-16-10-5-9(11(18(19)20)6-12(10)21-8)15-7-13-14-3-4-17(13)2/h3-6,15H,7H2,1-2H3
InChIKeyIGSZHYFBAKCOTI-UHFFFAOYSA-N
XLogP2.86
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine (CID 63295749) is 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine is Cc1nc2cc(NCc3nccn3C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine?
The InChIKey is IGSZHYFBAKCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-8-16-10-5-9(11(18(19)20)6-12(10)21-8)15-7-13-14-3-4-17(13)2/h3-6,15H,7H2,1-2H3.
What are the key properties of 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine?
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine has a molecular weight of 303.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 63295749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).