4-chloro-5-nitro-2,1-benzothiazole

C7H3ClN2O2S — CID 134094640

IUPAC4-chloro-5-nitro-2,1-benzothiazole
SMILESO=[N+]([O-])c1ccc2nscc2c1Cl
InChIInChI=1S/C7H3ClN2O2S/c8-7-4-3-13-9-5(4)1-2-6(7)10(11)12/h1-3H
InChIKeyOWJHFAJYUACGIE-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.86
Rot. Bonds1

About 4-chloro-5-nitro-2,1-benzothiazole

4-chloro-5-nitro-2,1-benzothiazole (PubChem CID 134094640) has the molecular formula C7H3ClN2O2S and a molecular weight of 214.63 g/mol. Its IUPAC name is 4-chloro-5-nitro-2,1-benzothiazole.

Molecular Properties

Compound Name4-chloro-5-nitro-2,1-benzothiazole
PubChem CID134094640
Molecular FormulaC7H3ClN2O2S
Molecular Weight214.63 g/mol
Exact Mass213.96
IUPAC Name4-chloro-5-nitro-2,1-benzothiazole
SMILESO=[N+]([O-])c1ccc2nscc2c1Cl
InChIInChI=1S/C7H3ClN2O2S/c8-7-4-3-13-9-5(4)1-2-6(7)10(11)12/h1-3H
InChIKeyOWJHFAJYUACGIE-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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Related Compounds

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CID 150653339
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2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
6-chloro-2-iodo-3-nitropyridine
CID 130882718
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
3-chloro-2,4-dinitropyridine
CID 174686743
4-chloro-5-nitro-1-benzothiophene-7-thiol
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CID 131215430

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-2,1-benzothiazole?
The IUPAC name of 4-chloro-5-nitro-2,1-benzothiazole (CID 134094640) is 4-chloro-5-nitro-2,1-benzothiazole.
What is the SMILES notation for 4-chloro-5-nitro-2,1-benzothiazole?
The canonical SMILES for 4-chloro-5-nitro-2,1-benzothiazole is O=[N+]([O-])c1ccc2nscc2c1Cl.
What is the InChIKey of 4-chloro-5-nitro-2,1-benzothiazole?
The InChIKey is OWJHFAJYUACGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2S/c8-7-4-3-13-9-5(4)1-2-6(7)10(11)12/h1-3H.
What are the key properties of 4-chloro-5-nitro-2,1-benzothiazole?
4-chloro-5-nitro-2,1-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 4-chloro-5-nitro-2,1-benzothiazole is sourced from PubChem (CID 134094640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).