7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one

C10H7FN2O3S — CID 19868183

IUPAC7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2c(F)c([N+](=O)[O-])ccc21
InChIInChI=1S/C10H7FN2O3S/c1-2-5-12-7-4-3-6(13(15)16)8(11)9(7)17-10(12)14/h2-4H,1,5H2
InChIKeyYQCGZOGOBIUBNN-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.30
Rot. Bonds3

About 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one

7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one (PubChem CID 19868183) has the molecular formula C10H7FN2O3S and a molecular weight of 254.24 g/mol. Its IUPAC name is 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
PubChem CID19868183
Molecular FormulaC10H7FN2O3S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Name7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2c(F)c([N+](=O)[O-])ccc21
InChIInChI=1S/C10H7FN2O3S/c1-2-5-12-7-4-3-6(13(15)16)8(11)9(7)17-10(12)14/h2-4H,1,5H2
InChIKeyYQCGZOGOBIUBNN-UHFFFAOYSA-N
XLogP2.30
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
The IUPAC name of 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one (CID 19868183) is 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
The canonical SMILES for 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one is C=CCn1c(=O)sc2c(F)c([N+](=O)[O-])ccc21.
What is the InChIKey of 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
The InChIKey is YQCGZOGOBIUBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3S/c1-2-5-12-7-4-3-6(13(15)16)8(11)9(7)17-10(12)14/h2-4H,1,5H2.
What are the key properties of 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one?
7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one has a molecular weight of 254.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 19868183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).