4-methyl-6-nitro-1,3-benzothiazole

C8H6N2O2S — CID 54156921

IUPAC4-methyl-6-nitro-1,3-benzothiazole
SMILESCc1cc([N+](=O)[O-])cc2scnc12
InChIInChI=1S/C8H6N2O2S/c1-5-2-6(10(11)12)3-7-8(5)9-4-13-7/h2-4H,1H3
InChIKeyPWHJDRFYIGEDRY-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.51
Rot. Bonds1

About 4-methyl-6-nitro-1,3-benzothiazole

4-methyl-6-nitro-1,3-benzothiazole (PubChem CID 54156921) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 4-methyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-6-nitro-1,3-benzothiazole
PubChem CID54156921
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name4-methyl-6-nitro-1,3-benzothiazole
SMILESCc1cc([N+](=O)[O-])cc2scnc12
InChIInChI=1S/C8H6N2O2S/c1-5-2-6(10(11)12)3-7-8(5)9-4-13-7/h2-4H,1H3
InChIKeyPWHJDRFYIGEDRY-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 4-methyl-6-nitro-1,3-benzothiazole (CID 54156921) is 4-methyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 4-methyl-6-nitro-1,3-benzothiazole is Cc1cc([N+](=O)[O-])cc2scnc12.
What is the InChIKey of 4-methyl-6-nitro-1,3-benzothiazole?
The InChIKey is PWHJDRFYIGEDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-5-2-6(10(11)12)3-7-8(5)9-4-13-7/h2-4H,1H3.
What are the key properties of 4-methyl-6-nitro-1,3-benzothiazole?
4-methyl-6-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-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 54156921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).