7-fluoro-1,3-benzothiazole-2-carbaldehyde

C8H4FNOS — CID 82408642

IUPAC7-fluoro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2cccc(F)c2s1
InChIInChI=1S/C8H4FNOS/c9-5-2-1-3-6-8(5)12-7(4-11)10-6/h1-4H
InChIKeyFROUTQVGDBLQRG-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.25
Rot. Bonds1

About 7-fluoro-1,3-benzothiazole-2-carbaldehyde

7-fluoro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 82408642) has the molecular formula C8H4FNOS and a molecular weight of 181.19 g/mol. Its IUPAC name is 7-fluoro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-1,3-benzothiazole-2-carbaldehyde
PubChem CID82408642
Molecular FormulaC8H4FNOS
Molecular Weight181.19 g/mol
Exact Mass181.00
IUPAC Name7-fluoro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2cccc(F)c2s1
InChIInChI=1S/C8H4FNOS/c9-5-2-1-3-6-8(5)12-7(4-11)10-6/h1-4H
InChIKeyFROUTQVGDBLQRG-UHFFFAOYSA-N
XLogP2.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 638567
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CID 4961664
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CID 359796
CID 359796
CID 23285444
CID 23285444
CID 96589
CID 96589
CID 241608
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CID 268122
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CID 320294
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CID 342465
CID 342465

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 7-fluoro-1,3-benzothiazole-2-carbaldehyde (CID 82408642) is 7-fluoro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 7-fluoro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 7-fluoro-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2cccc(F)c2s1.
What is the InChIKey of 7-fluoro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is FROUTQVGDBLQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNOS/c9-5-2-1-3-6-8(5)12-7(4-11)10-6/h1-4H.
What are the key properties of 7-fluoro-1,3-benzothiazole-2-carbaldehyde?
7-fluoro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 181.19 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 82408642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).