3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde

C16H10FNOS — CID 86747932

IUPAC3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde
SMILESO=Cc1cccc(/C=C/c2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C16H10FNOS/c17-13-5-6-15-14(9-13)18-16(20-15)7-4-11-2-1-3-12(8-11)10-19/h1-10H/b7-4+
InChIKeyBKAJXRPFSJRBME-QPJJXVBHSA-N
MW283.33 g/mol
LogP4.42
Rot. Bonds3

About 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde

3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde (PubChem CID 86747932) has the molecular formula C16H10FNOS and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde
PubChem CID86747932
Molecular FormulaC16H10FNOS
Molecular Weight283.33 g/mol
Exact Mass283.05
IUPAC Name3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde
SMILESO=Cc1cccc(/C=C/c2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C16H10FNOS/c17-13-5-6-15-14(9-13)18-16(20-15)7-4-11-2-1-3-12(8-11)10-19/h1-10H/b7-4+
InChIKeyBKAJXRPFSJRBME-QPJJXVBHSA-N
XLogP4.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde?
The IUPAC name of 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde (CID 86747932) is 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde?
The canonical SMILES for 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde is O=Cc1cccc(/C=C/c2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde?
The InChIKey is BKAJXRPFSJRBME-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H10FNOS/c17-13-5-6-15-14(9-13)18-16(20-15)7-4-11-2-1-3-12(8-11)10-19/h1-10H/b7-4+.
What are the key properties of 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde?
3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde has a molecular weight of 283.33 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 86747932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).