5-chloro-4-nitro-1,3-benzothiazole

C7H3ClN2O2S — CID 39869772

IUPAC5-chloro-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Cl)ccc2scnc12
InChIInChI=1S/C7H3ClN2O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H
InChIKeyJCWDUKKVPUULOU-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.86
Rot. Bonds1

About 5-chloro-4-nitro-1,3-benzothiazole

5-chloro-4-nitro-1,3-benzothiazole (PubChem CID 39869772) has the molecular formula C7H3ClN2O2S and a molecular weight of 214.63 g/mol. Its IUPAC name is 5-chloro-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-4-nitro-1,3-benzothiazole
PubChem CID39869772
Molecular FormulaC7H3ClN2O2S
Molecular Weight214.63 g/mol
Exact Mass213.96
IUPAC Name5-chloro-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Cl)ccc2scnc12
InChIInChI=1S/C7H3ClN2O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H
InChIKeyJCWDUKKVPUULOU-UHFFFAOYSA-N
XLogP2.86
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.86
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-4-nitro-1,3-benzothiazole?
The IUPAC name of 5-chloro-4-nitro-1,3-benzothiazole (CID 39869772) is 5-chloro-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-4-nitro-1,3-benzothiazole?
The canonical SMILES for 5-chloro-4-nitro-1,3-benzothiazole is O=[N+]([O-])c1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-4-nitro-1,3-benzothiazole?
The InChIKey is JCWDUKKVPUULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H.
What are the key properties of 5-chloro-4-nitro-1,3-benzothiazole?
5-chloro-4-nitro-1,3-benzothiazole has a molecular weight of 214.63 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 39869772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).