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

C16H13FN2O2S — CID 173352136

IUPAC2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde
SMILESO=CCNc1cccc(OCc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C16H13FN2O2S/c17-11-4-5-15-14(8-11)19-16(22-15)10-21-13-3-1-2-12(9-13)18-6-7-20/h1-5,7-9,18H,6,10H2
InChIKeyNVLVDJFDWJRTHK-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.63
Rot. Bonds6

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

2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde (PubChem CID 173352136) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde.

Molecular Properties

Compound Name2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde
PubChem CID173352136
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde
SMILESO=CCNc1cccc(OCc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C16H13FN2O2S/c17-11-4-5-15-14(8-11)19-16(22-15)10-21-13-3-1-2-12(9-13)18-6-7-20/h1-5,7-9,18H,6,10H2
InChIKeyNVLVDJFDWJRTHK-UHFFFAOYSA-N
XLogP3.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde?
The IUPAC name of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde (CID 173352136) is 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde.
What is the SMILES notation for 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde?
The canonical SMILES for 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde is O=CCNc1cccc(OCc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde?
The InChIKey is NVLVDJFDWJRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-11-4-5-15-14(8-11)19-16(22-15)10-21-13-3-1-2-12(9-13)18-6-7-20/h1-5,7-9,18H,6,10H2.
What are the key properties of 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde?
2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde has a molecular weight of 316.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde is sourced from PubChem (CID 173352136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).