2,5-dimethyl-4-nitro-1,3-benzothiazole

C9H8N2O2S — CID 45076996

IUPAC2,5-dimethyl-4-nitro-1,3-benzothiazole
SMILESCc1nc2c([N+](=O)[O-])c(C)ccc2s1
InChIInChI=1S/C9H8N2O2S/c1-5-3-4-7-8(9(5)11(12)13)10-6(2)14-7/h3-4H,1-2H3
InChIKeyFRJWQUZWZGTHCK-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.82
Rot. Bonds1

About 2,5-dimethyl-4-nitro-1,3-benzothiazole

2,5-dimethyl-4-nitro-1,3-benzothiazole (PubChem CID 45076996) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2,5-dimethyl-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dimethyl-4-nitro-1,3-benzothiazole
PubChem CID45076996
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2,5-dimethyl-4-nitro-1,3-benzothiazole
SMILESCc1nc2c([N+](=O)[O-])c(C)ccc2s1
InChIInChI=1S/C9H8N2O2S/c1-5-3-4-7-8(9(5)11(12)13)10-6(2)14-7/h3-4H,1-2H3
InChIKeyFRJWQUZWZGTHCK-UHFFFAOYSA-N
XLogP2.82
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.82
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 2,5-dimethyl-4-nitro-1,3-benzothiazole?
The IUPAC name of 2,5-dimethyl-4-nitro-1,3-benzothiazole (CID 45076996) is 2,5-dimethyl-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 2,5-dimethyl-4-nitro-1,3-benzothiazole?
The canonical SMILES for 2,5-dimethyl-4-nitro-1,3-benzothiazole is Cc1nc2c([N+](=O)[O-])c(C)ccc2s1.
What is the InChIKey of 2,5-dimethyl-4-nitro-1,3-benzothiazole?
The InChIKey is FRJWQUZWZGTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-5-3-4-7-8(9(5)11(12)13)10-6(2)14-7/h3-4H,1-2H3.
What are the key properties of 2,5-dimethyl-4-nitro-1,3-benzothiazole?
2,5-dimethyl-4-nitro-1,3-benzothiazole has a molecular weight of 208.24 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 45076996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).