2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde

C17H13FN2OS — CID 173352134

IUPAC2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde
SMILESO=CCNc1cccc(C=Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C17H13FN2OS/c18-13-5-6-16-15(11-13)20-17(22-16)7-4-12-2-1-3-14(10-12)19-8-9-21/h1-7,9-11,19H,8H2
InChIKeyQNVKATBMQAEJSG-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.22
Rot. Bonds5

About 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde

2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde (PubChem CID 173352134) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde
PubChem CID173352134
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde
SMILESO=CCNc1cccc(C=Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C17H13FN2OS/c18-13-5-6-16-15(11-13)20-17(22-16)7-4-12-2-1-3-14(10-12)19-8-9-21/h1-7,9-11,19H,8H2
InChIKeyQNVKATBMQAEJSG-UHFFFAOYSA-N
XLogP4.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde?
The IUPAC name of 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde (CID 173352134) is 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde.
What is the SMILES notation for 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde?
The canonical SMILES for 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde is O=CCNc1cccc(C=Cc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde?
The InChIKey is QNVKATBMQAEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2OS/c18-13-5-6-16-15(11-13)20-17(22-16)7-4-12-2-1-3-14(10-12)19-8-9-21/h1-7,9-11,19H,8H2.
What are the key properties of 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde?
2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde has a molecular weight of 312.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde is sourced from PubChem (CID 173352134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).