4-methyl-2-nitro-1,3-benzothiazole

C8H6N2O2S — CID 119093125

IUPAC4-methyl-2-nitro-1,3-benzothiazole
SMILESCc1cccc2sc([N+](=O)[O-])nc12
InChIInChI=1S/C8H6N2O2S/c1-5-3-2-4-6-7(5)9-8(13-6)10(11)12/h2-4H,1H3
InChIKeyDLEHMONLXIJSNW-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.51
Rot. Bonds1

About 4-methyl-2-nitro-1,3-benzothiazole

4-methyl-2-nitro-1,3-benzothiazole (PubChem CID 119093125) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 4-methyl-2-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-nitro-1,3-benzothiazole
PubChem CID119093125
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name4-methyl-2-nitro-1,3-benzothiazole
SMILESCc1cccc2sc([N+](=O)[O-])nc12
InChIInChI=1S/C8H6N2O2S/c1-5-3-2-4-6-7(5)9-8(13-6)10(11)12/h2-4H,1H3
InChIKeyDLEHMONLXIJSNW-UHFFFAOYSA-N
XLogP2.51
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(4-methyl-1,3-benzothiazol-2-yl)diazene
CID 154148255
2-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130955396
ethane;2-ethyl-4-methyl-1,3-benzothiazole
CID 91212419
6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23485730
(4-methyl-1,3-benzothiazol-2-yl) acetate
CID 21327492
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884
4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
CID 22534352
2-(4-methyl-1,3-benzothiazol-2-yl)propan-2-ol
CID 83384612
2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
CID 79022387
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 22527544
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-nitro-1,3-benzothiazole (CID 119093125) is 4-methyl-2-nitro-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-nitro-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-nitro-1,3-benzothiazole is Cc1cccc2sc([N+](=O)[O-])nc12.
What is the InChIKey of 4-methyl-2-nitro-1,3-benzothiazole?
The InChIKey is DLEHMONLXIJSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-5-3-2-4-6-7(5)9-8(13-6)10(11)12/h2-4H,1H3.
What are the key properties of 4-methyl-2-nitro-1,3-benzothiazole?
4-methyl-2-nitro-1,3-benzothiazole has a molecular weight of 194.22 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-1,3-benzothiazole is sourced from PubChem (CID 119093125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).