5-chloro-2-methyl-6-nitro-1,3-benzothiazole

C8H5ClN2O2S — CID 759461

IUPAC5-chloro-2-methyl-6-nitro-1,3-benzothiazole
SMILESCc1nc2cc(Cl)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H5ClN2O2S/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
InChIKeyHCIFTTCECGSAPA-UHFFFAOYSA-N
MW228.66 g/mol
LogP3.17
Rot. Bonds1

About 5-chloro-2-methyl-6-nitro-1,3-benzothiazole

5-chloro-2-methyl-6-nitro-1,3-benzothiazole (PubChem CID 759461) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 5-chloro-2-methyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-methyl-6-nitro-1,3-benzothiazole
PubChem CID759461
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name5-chloro-2-methyl-6-nitro-1,3-benzothiazole
SMILESCc1nc2cc(Cl)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H5ClN2O2S/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
InChIKeyHCIFTTCECGSAPA-UHFFFAOYSA-N
XLogP3.17
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.17
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 5-chloro-2-methyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-methyl-6-nitro-1,3-benzothiazole (CID 759461) is 5-chloro-2-methyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-methyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-methyl-6-nitro-1,3-benzothiazole is Cc1nc2cc(Cl)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 5-chloro-2-methyl-6-nitro-1,3-benzothiazole?
The InChIKey is HCIFTTCECGSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3.
What are the key properties of 5-chloro-2-methyl-6-nitro-1,3-benzothiazole?
5-chloro-2-methyl-6-nitro-1,3-benzothiazole has a molecular weight of 228.66 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 759461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).