5-nitro-3-prop-2-enoxy-1,2-benzothiazole

C10H8N2O3S — CID 119089312

IUPAC5-nitro-3-prop-2-enoxy-1,2-benzothiazole
SMILESC=CCOc1nsc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H8N2O3S/c1-2-5-15-10-8-6-7(12(13)14)3-4-9(8)16-11-10/h2-4,6H,1,5H2
InChIKeyXEQQOKPLYYXYDB-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.77
Rot. Bonds4

About 5-nitro-3-prop-2-enoxy-1,2-benzothiazole

5-nitro-3-prop-2-enoxy-1,2-benzothiazole (PubChem CID 119089312) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-nitro-3-prop-2-enoxy-1,2-benzothiazole.

Molecular Properties

Compound Name5-nitro-3-prop-2-enoxy-1,2-benzothiazole
PubChem CID119089312
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name5-nitro-3-prop-2-enoxy-1,2-benzothiazole
SMILESC=CCOc1nsc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H8N2O3S/c1-2-5-15-10-8-6-7(12(13)14)3-4-9(8)16-11-10/h2-4,6H,1,5H2
InChIKeyXEQQOKPLYYXYDB-UHFFFAOYSA-N
XLogP2.77
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594
ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
CID 18314495
3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
CID 12614602
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole
CID 20634278
3-nitro-9-(prop-2-enoxymethyl)carbazole
CID 12067576
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713985
3-ethoxy-5-nitro-1-benzothiophene
CID 119081996
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
CID 90378892
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-prop-2-enoxy-1,2-benzothiazole?
The IUPAC name of 5-nitro-3-prop-2-enoxy-1,2-benzothiazole (CID 119089312) is 5-nitro-3-prop-2-enoxy-1,2-benzothiazole.
What is the SMILES notation for 5-nitro-3-prop-2-enoxy-1,2-benzothiazole?
The canonical SMILES for 5-nitro-3-prop-2-enoxy-1,2-benzothiazole is C=CCOc1nsc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-3-prop-2-enoxy-1,2-benzothiazole?
The InChIKey is XEQQOKPLYYXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c1-2-5-15-10-8-6-7(12(13)14)3-4-9(8)16-11-10/h2-4,6H,1,5H2.
What are the key properties of 5-nitro-3-prop-2-enoxy-1,2-benzothiazole?
5-nitro-3-prop-2-enoxy-1,2-benzothiazole has a molecular weight of 236.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-prop-2-enoxy-1,2-benzothiazole is sourced from PubChem (CID 119089312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).