azane;2,4-dimethyl-6-nitro-1,3-benzothiazole

C9H11N3O2S — CID 154945938

IUPACazane;2,4-dimethyl-6-nitro-1,3-benzothiazole
SMILESCc1nc2c(C)cc([N+](=O)[O-])cc2s1.N
InChIInChI=1S/C9H8N2O2S.H3N/c1-5-3-7(11(12)13)4-8-9(5)10-6(2)14-8;/h3-4H,1-2H3;1H3
InChIKeyIIUJLJAXRBDJJL-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.98
Rot. Bonds1

About azane;2,4-dimethyl-6-nitro-1,3-benzothiazole

azane;2,4-dimethyl-6-nitro-1,3-benzothiazole (PubChem CID 154945938) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is azane;2,4-dimethyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Nameazane;2,4-dimethyl-6-nitro-1,3-benzothiazole
PubChem CID154945938
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Nameazane;2,4-dimethyl-6-nitro-1,3-benzothiazole
SMILESCc1nc2c(C)cc([N+](=O)[O-])cc2s1.N
InChIInChI=1S/C9H8N2O2S.H3N/c1-5-3-7(11(12)13)4-8-9(5)10-6(2)14-8;/h3-4H,1-2H3;1H3
InChIKeyIIUJLJAXRBDJJL-UHFFFAOYSA-N
XLogP2.98
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.98
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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Related Compounds

2-bromo-4-methyl-6-nitro-1,3-benzothiazole
CID 167154176
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
2,4-dimethyl-6-propan-2-yl-1,3-benzothiazole
CID 134416802
2-bromo-4-chloro-6-nitro-1,3-benzothiazole
CID 24728965
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
2,6-dimethyl-4-nitrophenolate
CID 6993803
2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3-benzothiazole
CID 175152052
2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 175570066
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
2-methyl-6-nitro-[1,3]thiazolo[5,4-b]pyridine
CID 44613613
3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline
CID 63382509
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912

Frequently Asked Questions

What is the IUPAC name of azane;2,4-dimethyl-6-nitro-1,3-benzothiazole?
The IUPAC name of azane;2,4-dimethyl-6-nitro-1,3-benzothiazole (CID 154945938) is azane;2,4-dimethyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for azane;2,4-dimethyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for azane;2,4-dimethyl-6-nitro-1,3-benzothiazole is Cc1nc2c(C)cc([N+](=O)[O-])cc2s1.N.
What is the InChIKey of azane;2,4-dimethyl-6-nitro-1,3-benzothiazole?
The InChIKey is IIUJLJAXRBDJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S.H3N/c1-5-3-7(11(12)13)4-8-9(5)10-6(2)14-8;/h3-4H,1-2H3;1H3.
What are the key properties of azane;2,4-dimethyl-6-nitro-1,3-benzothiazole?
azane;2,4-dimethyl-6-nitro-1,3-benzothiazole has a molecular weight of 225.27 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,4-dimethyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 154945938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).