2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine

C13H15N3O2S2 — CID 80584256

IUPAC2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCC3CCCS3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O2S2/c1-8-15-11-5-10(14-7-9-3-2-4-19-9)12(16(17)18)6-13(11)20-8/h5-6,9,14H,2-4,7H2,1H3
InChIKeyGRZPSBDEEXJYLO-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.82
Rot. Bonds4

About 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine

2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine (PubChem CID 80584256) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
PubChem CID80584256
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCC3CCCS3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O2S2/c1-8-15-11-5-10(14-7-9-3-2-4-19-9)12(16(17)18)6-13(11)20-8/h5-6,9,14H,2-4,7H2,1H3
InChIKeyGRZPSBDEEXJYLO-UHFFFAOYSA-N
XLogP3.82
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.82
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 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine (CID 80584256) is 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine is Cc1nc2cc(NCC3CCCS3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine?
The InChIKey is GRZPSBDEEXJYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-8-15-11-5-10(14-7-9-3-2-4-19-9)12(16(17)18)6-13(11)20-8/h5-6,9,14H,2-4,7H2,1H3.
What are the key properties of 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine?
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine has a molecular weight of 309.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 80584256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).